3-(1,3-benzodioxol-5-yl)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione

C15H10ClN3O2S — CID 6502078

IUPAC3-(1,3-benzodioxol-5-yl)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc3c(c2)OCO3)n1-c1ccc(Cl)cc1
InChIInChI=1S/C15H10ClN3O2S/c16-10-2-4-11(5-3-10)19-14(17-18-15(19)22)9-1-6-12-13(7-9)21-8-20-12/h1-7H,8H2,(H,18,22)
InChIKeyCGYULLCQQLPVRN-UHFFFAOYSA-N
MW331.78 g/mol
LogP3.98
Rot. Bonds2

About 3-(1,3-benzodioxol-5-yl)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione

3-(1,3-benzodioxol-5-yl)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 6502078) has the molecular formula C15H10ClN3O2S and a molecular weight of 331.78 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
PubChem CID6502078
Molecular FormulaC15H10ClN3O2S
Molecular Weight331.78 g/mol
Exact Mass331.02
IUPAC Name3-(1,3-benzodioxol-5-yl)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc3c(c2)OCO3)n1-c1ccc(Cl)cc1
InChIInChI=1S/C15H10ClN3O2S/c16-10-2-4-11(5-3-10)19-14(17-18-15(19)22)9-1-6-12-13(7-9)21-8-20-12/h1-7H,8H2,(H,18,22)
InChIKeyCGYULLCQQLPVRN-UHFFFAOYSA-N
XLogP3.98
TPSA52.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.78
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione (CID 6502078) is 3-(1,3-benzodioxol-5-yl)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccc3c(c2)OCO3)n1-c1ccc(Cl)cc1.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is CGYULLCQQLPVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClN3O2S/c16-10-2-4-11(5-3-10)19-14(17-18-15(19)22)9-1-6-12-13(7-9)21-8-20-12/h1-7H,8H2,(H,18,22).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione?
3-(1,3-benzodioxol-5-yl)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 331.78 g/mol, XLogP of 3.98, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-4-(4-chlorophenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 6502078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).