4-[4-(2-chloro-4-methoxyphenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;bis(4-[4-iodo-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine)

C95H81Cl7F2I2N30O7S6 — CID 158697379

About 4-[4-(2-chloro-4-methoxyphenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;bis(4-[4-iodo-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine)

4-[4-(2-chloro-4-methoxyphenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;bis(4-[4-iodo-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine) (PubChem CID 158697379) has the molecular formula C95H81Cl7F2I2N30O7S6 and a molecular weight of 2487.27 g/mol. Its IUPAC name is 4-[4-(2-chloro-4-methoxyphenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;bis(4-[4-iodo-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine).

Molecular Properties

• Compound Name: 4-[4-(2-chloro-4-methoxyphenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;bis(4-[4-iodo-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine)
• PubChem CID: 158697379
• Molecular Formula: C95H81Cl7F2I2N30O7S6
• Molecular Weight: 2487.27 g/mol
• Exact Mass: 2482.11
• IUPAC Name: 4-[4-(2-chloro-4-methoxyphenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;bis(4-[4-iodo-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine)
• SMILES: [C-]#[N+]c1c(N2CCOC(CC)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2CCOC(CF)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(OC)cc1Cl.[C-]#[N+]c1c(N2CCOCC2)sc(-c2ncn[nH]2)c1I.[C-]#[N+]c1c(N2CCOCC2)sc(-c2ncn[nH]2)c1I.[C-]#[N+]c1c(N2CCO[C@@H](CF)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C19H17Cl2N5OS.2C18H14Cl2FN5OS.C18H16ClN5O2S.2C11H10IN5OS/c1-3-12-9-26(6-7-27-12)19-16(22-2)15(13-5-4-11(20)8-14(13)21)17(28-19)18-23-10-24-25-18;2*1-22-15-14(12-3-2-10(19)6-13(12)20)16(17-23-9-24-25-17)28-18(15)26-4-5-27-11(7-21)8-26;1-20-15-14(12-4-3-11(25-2)9-13(12)19)16(17-21-10-22-23-17)27-18(15)24-5-7-26-8-6-24;2*1-13-8-7(12)9(10-14-6-15-16-10)19-11(8)17-2-4-18-5-3-17/h4-5,8,10,12H,3,6-7,9H2,1H3,(H,23,24,25);2*2-3,6,9,11H,4-5,7-8H2,(H,23,24,25);3-4,9-10H,5-8H2,2H3,(H,21,22,23);2*6H,2-5H2,(H,14,15,16)/t;11-;;;;/m.0..../s1
• InChIKey: IHCRPRURABNXQT-VWPNTMCTSA-N
• XLogP: 25.44
• TPSA: 359.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 31
• Rotatable Bonds: 20
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2487.27
LogP ≤ 5	25.44
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-chloro-4-methoxyphenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;bis(4-[4-iodo-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine)?

The IUPAC name of 4-[4-(2-chloro-4-methoxyphenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;bis(4-[4-iodo-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine) (CID 158697379) is 4-[4-(2-chloro-4-methoxyphenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;bis(4-[4-iodo-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine).

What is the SMILES notation for 4-[4-(2-chloro-4-methoxyphenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;bis(4-[4-iodo-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine)?

The canonical SMILES for 4-[4-(2-chloro-4-methoxyphenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;bis(4-[4-iodo-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine) is [C-]#[N+]c1c(N2CCOC(CC)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2CCOC(CF)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.[C-]#[N+]c1c(N2CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(OC)cc1Cl.[C-]#[N+]c1c(N2CCOCC2)sc(-c2ncn[nH]2)c1I.[C-]#[N+]c1c(N2CCOCC2)sc(-c2ncn[nH]2)c1I.[C-]#[N+]c1c(N2CCO[C@@H](CF)C2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.

What is the InChIKey of 4-[4-(2-chloro-4-methoxyphenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;bis(4-[4-iodo-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine)?

The InChIKey is IHCRPRURABNXQT-VWPNTMCTSA-N. The full InChI is InChI=1S/C19H17Cl2N5OS.2C18H14Cl2FN5OS.C18H16ClN5O2S.2C11H10IN5OS/c1-3-12-9-26(6-7-27-12)19-16(22-2)15(13-5-4-11(20)8-14(13)21)17(28-19)18-23-10-24-25-18;2*1-22-15-14(12-3-2-10(19)6-13(12)20)16(17-23-9-24-25-17)28-18(15)26-4-5-27-11(7-21)8-26;1-20-15-14(12-4-3-11(25-2)9-13(12)19)16(17-21-10-22-23-17)27-18(15)24-5-7-26-8-6-24;2*1-13-8-7(12)9(10-14-6-15-16-10)19-11(8)17-2-4-18-5-3-17/h4-5,8,10,12H,3,6-7,9H2,1H3,(H,23,24,25);2*2-3,6,9,11H,4-5,7-8H2,(H,23,24,25);3-4,9-10H,5-8H2,2H3,(H,21,22,23);2*6H,2-5H2,(H,14,15,16)/t;11-;;;;/m.0..../s1.

What are the key properties of 4-[4-(2-chloro-4-methoxyphenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;bis(4-[4-iodo-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine)?

4-[4-(2-chloro-4-methoxyphenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;bis(4-[4-iodo-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine) has a molecular weight of 2487.27 g/mol, XLogP of 25.44, 20 rotatable bonds, 6 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(2-chloro-4-methoxyphenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-ethylmorpholine;(2R)-4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;4-[4-(2,4-dichlorophenyl)-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]-2-(fluoromethyl)morpholine;bis(4-[4-iodo-3-isocyano-5-(1H-1,2,4-triazol-5-yl)thiophen-2-yl]morpholine) is sourced from PubChem (CID 158697379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).