2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-hydroxybenzamide

C12H14N4O2S — CID 71601398

IUPAC2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-hydroxybenzamide
SMILESCc1nnc(SCc2ccccc2C(=O)NO)n1C
InChIInChI=1S/C12H14N4O2S/c1-8-13-14-12(16(8)2)19-7-9-5-3-4-6-10(9)11(17)15-18/h3-6,18H,7H2,1-2H3,(H,15,17)
InChIKeyJFDQJVSAIQPEGW-UHFFFAOYSA-N
MW278.34 g/mol
LogP1.53
Rot. Bonds4

About 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-hydroxybenzamide

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-hydroxybenzamide (PubChem CID 71601398) has the molecular formula C12H14N4O2S and a molecular weight of 278.34 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-hydroxybenzamide.

Molecular Properties

Compound Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-hydroxybenzamide
PubChem CID71601398
Molecular FormulaC12H14N4O2S
Molecular Weight278.34 g/mol
Exact Mass278.08
IUPAC Name2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-hydroxybenzamide
SMILESCc1nnc(SCc2ccccc2C(=O)NO)n1C
InChIInChI=1S/C12H14N4O2S/c1-8-13-14-12(16(8)2)19-7-9-5-3-4-6-10(9)11(17)15-18/h3-6,18H,7H2,1-2H3,(H,15,17)
InChIKeyJFDQJVSAIQPEGW-UHFFFAOYSA-N
XLogP1.53
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.34
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-hydroxybenzamide?
The IUPAC name of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-hydroxybenzamide (CID 71601398) is 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-hydroxybenzamide.
What is the SMILES notation for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-hydroxybenzamide?
The canonical SMILES for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-hydroxybenzamide is Cc1nnc(SCc2ccccc2C(=O)NO)n1C.
What is the InChIKey of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-hydroxybenzamide?
The InChIKey is JFDQJVSAIQPEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4O2S/c1-8-13-14-12(16(8)2)19-7-9-5-3-4-6-10(9)11(17)15-18/h3-6,18H,7H2,1-2H3,(H,15,17).
What are the key properties of 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-hydroxybenzamide?
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-hydroxybenzamide has a molecular weight of 278.34 g/mol, XLogP of 1.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-hydroxybenzamide is sourced from PubChem (CID 71601398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).