[2-[(1Z,3E)-1-amino-5-chlorohexa-1,3,5-trien-3-yl]-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-4-yl]-(4-chloro-2-fluoro-5-methoxyphenyl)methanol

C20H19Cl2FN4O2S — CID 88587657

IUPAC[2-[(1Z,3E)-1-amino-5-chlorohexa-1,3,5-trien-3-yl]-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-4-yl]-(4-chloro-2-fluoro-5-methoxyphenyl)methanol
SMILESC=C(Cl)/C=C(\C=C/N)C1CC(C(O)c2cc(OC)c(Cl)cc2F)=C(c2ncn[nH]2)S1
InChIInChI=1S/C20H19Cl2FN4O2S/c1-10(21)5-11(3-4-24)17-7-13(19(30-17)20-25-9-26-27-20)18(28)12-6-16(29-2)14(22)8-15(12)23/h3-6,8-9,17-18,28H,1,7,24H2,2H3,(H,25,26,27)/b4-3-,11-5+
InChIKeyXRYLOBLONRFOBV-LDTZZKCISA-N
MW469.37 g/mol
LogP4.71
Rot. Bonds7

About [2-[(1Z,3E)-1-amino-5-chlorohexa-1,3,5-trien-3-yl]-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-4-yl]-(4-chloro-2-fluoro-5-methoxyphenyl)methanol

[2-[(1Z,3E)-1-amino-5-chlorohexa-1,3,5-trien-3-yl]-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-4-yl]-(4-chloro-2-fluoro-5-methoxyphenyl)methanol (PubChem CID 88587657) has the molecular formula C20H19Cl2FN4O2S and a molecular weight of 469.37 g/mol. Its IUPAC name is [2-[(1Z,3E)-1-amino-5-chlorohexa-1,3,5-trien-3-yl]-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-4-yl]-(4-chloro-2-fluoro-5-methoxyphenyl)methanol.

Molecular Properties

Compound Name[2-[(1Z,3E)-1-amino-5-chlorohexa-1,3,5-trien-3-yl]-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-4-yl]-(4-chloro-2-fluoro-5-methoxyphenyl)methanol
PubChem CID88587657
Molecular FormulaC20H19Cl2FN4O2S
Molecular Weight469.37 g/mol
Exact Mass468.06
IUPAC Name[2-[(1Z,3E)-1-amino-5-chlorohexa-1,3,5-trien-3-yl]-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-4-yl]-(4-chloro-2-fluoro-5-methoxyphenyl)methanol
SMILESC=C(Cl)/C=C(\C=C/N)C1CC(C(O)c2cc(OC)c(Cl)cc2F)=C(c2ncn[nH]2)S1
InChIInChI=1S/C20H19Cl2FN4O2S/c1-10(21)5-11(3-4-24)17-7-13(19(30-17)20-25-9-26-27-20)18(28)12-6-16(29-2)14(22)8-15(12)23/h3-6,8-9,17-18,28H,1,7,24H2,2H3,(H,25,26,27)/b4-3-,11-5+
InChIKeyXRYLOBLONRFOBV-LDTZZKCISA-N
XLogP4.71
TPSA97.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.37
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [2-[(1Z,3E)-1-amino-5-chlorohexa-1,3,5-trien-3-yl]-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-4-yl]-(4-chloro-2-fluoro-5-methoxyphenyl)methanol with MolForge

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Related Compounds

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CID 88587675
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4-chloro-2-fluoro-5-methoxyphenol
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CID 62867118

Frequently Asked Questions

What is the IUPAC name of [2-[(1Z,3E)-1-amino-5-chlorohexa-1,3,5-trien-3-yl]-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-4-yl]-(4-chloro-2-fluoro-5-methoxyphenyl)methanol?
The IUPAC name of [2-[(1Z,3E)-1-amino-5-chlorohexa-1,3,5-trien-3-yl]-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-4-yl]-(4-chloro-2-fluoro-5-methoxyphenyl)methanol (CID 88587657) is [2-[(1Z,3E)-1-amino-5-chlorohexa-1,3,5-trien-3-yl]-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-4-yl]-(4-chloro-2-fluoro-5-methoxyphenyl)methanol.
What is the SMILES notation for [2-[(1Z,3E)-1-amino-5-chlorohexa-1,3,5-trien-3-yl]-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-4-yl]-(4-chloro-2-fluoro-5-methoxyphenyl)methanol?
The canonical SMILES for [2-[(1Z,3E)-1-amino-5-chlorohexa-1,3,5-trien-3-yl]-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-4-yl]-(4-chloro-2-fluoro-5-methoxyphenyl)methanol is C=C(Cl)/C=C(\C=C/N)C1CC(C(O)c2cc(OC)c(Cl)cc2F)=C(c2ncn[nH]2)S1.
What is the InChIKey of [2-[(1Z,3E)-1-amino-5-chlorohexa-1,3,5-trien-3-yl]-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-4-yl]-(4-chloro-2-fluoro-5-methoxyphenyl)methanol?
The InChIKey is XRYLOBLONRFOBV-LDTZZKCISA-N. The full InChI is InChI=1S/C20H19Cl2FN4O2S/c1-10(21)5-11(3-4-24)17-7-13(19(30-17)20-25-9-26-27-20)18(28)12-6-16(29-2)14(22)8-15(12)23/h3-6,8-9,17-18,28H,1,7,24H2,2H3,(H,25,26,27)/b4-3-,11-5+.
What are the key properties of [2-[(1Z,3E)-1-amino-5-chlorohexa-1,3,5-trien-3-yl]-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-4-yl]-(4-chloro-2-fluoro-5-methoxyphenyl)methanol?
[2-[(1Z,3E)-1-amino-5-chlorohexa-1,3,5-trien-3-yl]-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-4-yl]-(4-chloro-2-fluoro-5-methoxyphenyl)methanol has a molecular weight of 469.37 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1Z,3E)-1-amino-5-chlorohexa-1,3,5-trien-3-yl]-5-(1H-1,2,4-triazol-5-yl)-2,3-dihydrothiophen-4-yl]-(4-chloro-2-fluoro-5-methoxyphenyl)methanol is sourced from PubChem (CID 88587657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).