4-benzyl-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione

C16H17N3S2 — CID 843860

IUPAC4-benzyl-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1cc(-c2n[nH]c(=S)n2Cc2ccccc2)cs1
InChIInChI=1S/C16H17N3S2/c1-11(2)14-8-13(10-21-14)15-17-18-16(20)19(15)9-12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3,(H,18,20)
InChIKeyGYKNPKHETNFFHQ-UHFFFAOYSA-N
MW315.47 g/mol
LogP4.84
Rot. Bonds4

About 4-benzyl-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione

4-benzyl-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 843860) has the molecular formula C16H17N3S2 and a molecular weight of 315.47 g/mol. Its IUPAC name is 4-benzyl-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-benzyl-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID843860
Molecular FormulaC16H17N3S2
Molecular Weight315.47 g/mol
Exact Mass315.09
IUPAC Name4-benzyl-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCC(C)c1cc(-c2n[nH]c(=S)n2Cc2ccccc2)cs1
InChIInChI=1S/C16H17N3S2/c1-11(2)14-8-13(10-21-14)15-17-18-16(20)19(15)9-12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3,(H,18,20)
InChIKeyGYKNPKHETNFFHQ-UHFFFAOYSA-N
XLogP4.84
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.47
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 4-benzyl-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-benzyl-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione (CID 843860) is 4-benzyl-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-benzyl-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-benzyl-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione is CC(C)c1cc(-c2n[nH]c(=S)n2Cc2ccccc2)cs1.
What is the InChIKey of 4-benzyl-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is GYKNPKHETNFFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3S2/c1-11(2)14-8-13(10-21-14)15-17-18-16(20)19(15)9-12-6-4-3-5-7-12/h3-8,10-11H,9H2,1-2H3,(H,18,20).
What are the key properties of 4-benzyl-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione?
4-benzyl-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 315.47 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-3-(5-propan-2-ylthiophen-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 843860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).