5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole

C18H12Cl2N4OS — CID 59250019

IUPAC5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole
SMILES[C-]#[N+]c1c(C2=CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H12Cl2N4OS/c1-21-15-14(12-3-2-11(19)8-13(12)20)17(18-22-9-23-24-18)26-16(15)10-4-6-25-7-5-10/h2-4,8-9H,5-7H2,(H,22,23,24)
InChIKeyQHALRCUWGBVDBO-UHFFFAOYSA-N
MW403.29 g/mol
LogP5.86
Rot. Bonds3

About 5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole

5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole (PubChem CID 59250019) has the molecular formula C18H12Cl2N4OS and a molecular weight of 403.29 g/mol. Its IUPAC name is 5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole
PubChem CID59250019
Molecular FormulaC18H12Cl2N4OS
Molecular Weight403.29 g/mol
Exact Mass402.01
IUPAC Name5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole
SMILES[C-]#[N+]c1c(C2=CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl
InChIInChI=1S/C18H12Cl2N4OS/c1-21-15-14(12-3-2-11(19)8-13(12)20)17(18-22-9-23-24-18)26-16(15)10-4-6-25-7-5-10/h2-4,8-9H,5-7H2,(H,22,23,24)
InChIKeyQHALRCUWGBVDBO-UHFFFAOYSA-N
XLogP5.86
TPSA55.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.29
LogP ≤ 55.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole (CID 59250019) is 5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole is [C-]#[N+]c1c(C2=CCOCC2)sc(-c2ncn[nH]2)c1-c1ccc(Cl)cc1Cl.
What is the InChIKey of 5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole?
The InChIKey is QHALRCUWGBVDBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12Cl2N4OS/c1-21-15-14(12-3-2-11(19)8-13(12)20)17(18-22-9-23-24-18)26-16(15)10-4-6-25-7-5-10/h2-4,8-9H,5-7H2,(H,22,23,24).
What are the key properties of 5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole?
5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole has a molecular weight of 403.29 g/mol, XLogP of 5.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,4-dichlorophenyl)-5-(3,6-dihydro-2H-pyran-4-yl)-4-isocyanothiophen-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 59250019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).