3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

C14H12N4OS2 — CID 55631629

IUPAC3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESNC(=O)c1cccc(CSc2n[nH]c(-c3cccs3)n2)c1
InChIInChI=1S/C14H12N4OS2/c15-12(19)10-4-1-3-9(7-10)8-21-14-16-13(17-18-14)11-5-2-6-20-11/h1-7H,8H2,(H2,15,19)(H,16,17,18)
InChIKeyWZZNWQIHVQIRPE-UHFFFAOYSA-N
MW316.41 g/mol
LogP2.92
Rot. Bonds5

About 3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide

3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (PubChem CID 55631629) has the molecular formula C14H12N4OS2 and a molecular weight of 316.41 g/mol. Its IUPAC name is 3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.

Molecular Properties

Compound Name3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
PubChem CID55631629
Molecular FormulaC14H12N4OS2
Molecular Weight316.41 g/mol
Exact Mass316.05
IUPAC Name3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide
SMILESNC(=O)c1cccc(CSc2n[nH]c(-c3cccs3)n2)c1
InChIInChI=1S/C14H12N4OS2/c15-12(19)10-4-1-3-9(7-10)8-21-14-16-13(17-18-14)11-5-2-6-20-11/h1-7H,8H2,(H2,15,19)(H,16,17,18)
InChIKeyWZZNWQIHVQIRPE-UHFFFAOYSA-N
XLogP2.92
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The IUPAC name of 3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide (CID 55631629) is 3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide.
What is the SMILES notation for 3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The canonical SMILES for 3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is NC(=O)c1cccc(CSc2n[nH]c(-c3cccs3)n2)c1.
What is the InChIKey of 3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
The InChIKey is WZZNWQIHVQIRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4OS2/c15-12(19)10-4-1-3-9(7-10)8-21-14-16-13(17-18-14)11-5-2-6-20-11/h1-7H,8H2,(H2,15,19)(H,16,17,18).
What are the key properties of 3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide?
3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide has a molecular weight of 316.41 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-thiophen-2-yl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzamide is sourced from PubChem (CID 55631629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).