3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide

C12H12N6O2S — CID 63581845

IUPAC3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide
SMILESNNC(=O)c1oc2ccccc2c1CSc1n[nH]c(N)n1
InChIInChI=1S/C12H12N6O2S/c13-11-15-12(18-17-11)21-5-7-6-3-1-2-4-8(6)20-9(7)10(19)16-14/h1-4H,5,14H2,(H,16,19)(H3,13,15,17,18)
InChIKeyWGMJSMAADXLRFZ-UHFFFAOYSA-N
MW304.34 g/mol
LogP1.03
Rot. Bonds4

About 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide

3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide (PubChem CID 63581845) has the molecular formula C12H12N6O2S and a molecular weight of 304.34 g/mol. Its IUPAC name is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide.

Molecular Properties

Compound Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide
PubChem CID63581845
Molecular FormulaC12H12N6O2S
Molecular Weight304.34 g/mol
Exact Mass304.07
IUPAC Name3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide
SMILESNNC(=O)c1oc2ccccc2c1CSc1n[nH]c(N)n1
InChIInChI=1S/C12H12N6O2S/c13-11-15-12(18-17-11)21-5-7-6-3-1-2-4-8(6)20-9(7)10(19)16-14/h1-4H,5,14H2,(H,16,19)(H3,13,15,17,18)
InChIKeyWGMJSMAADXLRFZ-UHFFFAOYSA-N
XLogP1.03
TPSA135.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.34
LogP ≤ 51.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(1H-imidazol-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
CID 107782845
3-(propylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
CID 63581746
3-(butan-2-ylsulfanylmethyl)-1-benzofuran-2-carbohydrazide
CID 63580272
ethyl 3-[[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanylmethyl]-1-benzofuran-2-carboxylate
CID 18079432
N-[2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
CID 728063
N-[6-(dimethylamino)-2-pyridinyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 75452922
N-methoxy-3-[(4-methyl-1,3-thiazol-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxamide
CID 33101071
3-[(5-methylpyrimidin-2-yl)sulfanylmethyl]-1-benzofuran-2-carboxylic acid
CID 61382547
N-(2-imidazol-1-ylethyl)-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 51129784
N-[3-(4-hydroxyphenyl)propyl]-3-(pyrimidin-2-ylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 86972742
N-benzhydryl-3-(benzylsulfanylmethyl)-1-benzofuran-2-carboxamide
CID 2451090
3-[[bis(prop-2-enyl)amino]methyl]-1-benzofuran-2-carbohydrazide
CID 63571784

Frequently Asked Questions

What is the IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide?
The IUPAC name of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide (CID 63581845) is 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide.
What is the SMILES notation for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide?
The canonical SMILES for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide is NNC(=O)c1oc2ccccc2c1CSc1n[nH]c(N)n1.
What is the InChIKey of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide?
The InChIKey is WGMJSMAADXLRFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O2S/c13-11-15-12(18-17-11)21-5-7-6-3-1-2-4-8(6)20-9(7)10(19)16-14/h1-4H,5,14H2,(H,16,19)(H3,13,15,17,18).
What are the key properties of 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide?
3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide has a molecular weight of 304.34 g/mol, XLogP of 1.03, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-1-benzofuran-2-carbohydrazide is sourced from PubChem (CID 63581845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).