4-(4-chlorophenyl)-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione

C18H15ClN4S — CID 3041670

IUPAC4-(4-chlorophenyl)-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1[nH]c2ccccc2c1Cc1n[nH]c(=S)n1-c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN4S/c1-11-15(14-4-2-3-5-16(14)20-11)10-17-21-22-18(24)23(17)13-8-6-12(19)7-9-13/h2-9,20H,10H2,1H3,(H,22,24)
InChIKeyXOHFMCKIJZUIMV-UHFFFAOYSA-N
MW354.87 g/mol
LogP4.96
Rot. Bonds3

About 4-(4-chlorophenyl)-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione

4-(4-chlorophenyl)-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione (PubChem CID 3041670) has the molecular formula C18H15ClN4S and a molecular weight of 354.87 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
PubChem CID3041670
Molecular FormulaC18H15ClN4S
Molecular Weight354.87 g/mol
Exact Mass354.07
IUPAC Name4-(4-chlorophenyl)-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione
SMILESCc1[nH]c2ccccc2c1Cc1n[nH]c(=S)n1-c1ccc(Cl)cc1
InChIInChI=1S/C18H15ClN4S/c1-11-15(14-4-2-3-5-16(14)20-11)10-17-21-22-18(24)23(17)13-8-6-12(19)7-9-13/h2-9,20H,10H2,1H3,(H,22,24)
InChIKeyXOHFMCKIJZUIMV-UHFFFAOYSA-N
XLogP4.96
TPSA49.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.87
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(4-chlorophenyl)-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione (CID 3041670) is 4-(4-chlorophenyl)-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(4-chlorophenyl)-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione is Cc1[nH]c2ccccc2c1Cc1n[nH]c(=S)n1-c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
The InChIKey is XOHFMCKIJZUIMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN4S/c1-11-15(14-4-2-3-5-16(14)20-11)10-17-21-22-18(24)23(17)13-8-6-12(19)7-9-13/h2-9,20H,10H2,1H3,(H,22,24).
What are the key properties of 4-(4-chlorophenyl)-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione?
4-(4-chlorophenyl)-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione has a molecular weight of 354.87 g/mol, XLogP of 4.96, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[(2-methyl-1H-indol-3-yl)methyl]-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 3041670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).