3-sulfanyl-N-[3-(triazol-1-yl)propyl]benzamide

C12H14N4OS — CID 107034799

IUPAC3-sulfanyl-N-[3-(triazol-1-yl)propyl]benzamide
SMILESO=C(NCCCn1ccnn1)c1cccc(S)c1
InChIInChI=1S/C12H14N4OS/c17-12(10-3-1-4-11(18)9-10)13-5-2-7-16-8-6-14-15-16/h1,3-4,6,8-9,18H,2,5,7H2,(H,13,17)
InChIKeyRIRDJGKMEXZKJU-UHFFFAOYSA-N
MW262.34 g/mol
LogP1.39
Rot. Bonds5

About 3-sulfanyl-N-[3-(triazol-1-yl)propyl]benzamide

3-sulfanyl-N-[3-(triazol-1-yl)propyl]benzamide (PubChem CID 107034799) has the molecular formula C12H14N4OS and a molecular weight of 262.34 g/mol. Its IUPAC name is 3-sulfanyl-N-[3-(triazol-1-yl)propyl]benzamide.

Molecular Properties

Compound Name3-sulfanyl-N-[3-(triazol-1-yl)propyl]benzamide
PubChem CID107034799
Molecular FormulaC12H14N4OS
Molecular Weight262.34 g/mol
Exact Mass262.09
IUPAC Name3-sulfanyl-N-[3-(triazol-1-yl)propyl]benzamide
SMILESO=C(NCCCn1ccnn1)c1cccc(S)c1
InChIInChI=1S/C12H14N4OS/c17-12(10-3-1-4-11(18)9-10)13-5-2-7-16-8-6-14-15-16/h1,3-4,6,8-9,18H,2,5,7H2,(H,13,17)
InChIKeyRIRDJGKMEXZKJU-UHFFFAOYSA-N
XLogP1.39
TPSA59.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.34
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 3-sulfanyl-N-[3-(triazol-1-yl)propyl]benzamide 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

4-(ethylsulfonylamino)-N-[3-(triazol-1-yl)propyl]benzamide
CID 135103024
N-decyl-3-sulfanylbenzamide
CID 107032454
N-[2-(1-methylimidazol-2-yl)ethyl]-3-sulfanylbenzamide
CID 107027461
2-amino-N-[2-(triazol-1-yl)ethyl]pyridine-4-carboxamide
CID 113413222
3-methyl-N-(3-pyrazol-1-ylpropyl)benzamide
CID 19332230
4-methyl-3-oxo-N-[3-(triazol-1-yl)propyl]-1,4-benzoxazine-6-carboxamide
CID 119066563
N-pent-4-ynyl-3-sulfanylbenzamide
CID 106222521
N-[3-(triazol-1-yl)propyl]-1,3-benzothiazole-7-carboxamide
CID 157017238
2-methyl-N-[3-(triazol-1-yl)propyl]-5-(trifluoromethyl)benzamide
CID 91775896
2,3,6-trimethyl-N-[3-(triazol-1-yl)propyl]quinoline-4-carboxamide
CID 72916863
5-hydrazinyl-N-[3-(triazol-1-yl)propyl]pyridine-2-carboxamide
CID 104643052
2-[(3S)-3-hydroxypyrrolidin-1-yl]-1-methyl-N-[3-(triazol-1-yl)propyl]benzimidazole-5-carboxamide
CID 72881756

Frequently Asked Questions

What is the IUPAC name of 3-sulfanyl-N-[3-(triazol-1-yl)propyl]benzamide?
The IUPAC name of 3-sulfanyl-N-[3-(triazol-1-yl)propyl]benzamide (CID 107034799) is 3-sulfanyl-N-[3-(triazol-1-yl)propyl]benzamide.
What is the SMILES notation for 3-sulfanyl-N-[3-(triazol-1-yl)propyl]benzamide?
The canonical SMILES for 3-sulfanyl-N-[3-(triazol-1-yl)propyl]benzamide is O=C(NCCCn1ccnn1)c1cccc(S)c1.
What is the InChIKey of 3-sulfanyl-N-[3-(triazol-1-yl)propyl]benzamide?
The InChIKey is RIRDJGKMEXZKJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4OS/c17-12(10-3-1-4-11(18)9-10)13-5-2-7-16-8-6-14-15-16/h1,3-4,6,8-9,18H,2,5,7H2,(H,13,17).
What are the key properties of 3-sulfanyl-N-[3-(triazol-1-yl)propyl]benzamide?
3-sulfanyl-N-[3-(triazol-1-yl)propyl]benzamide has a molecular weight of 262.34 g/mol, XLogP of 1.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-sulfanyl-N-[3-(triazol-1-yl)propyl]benzamide is sourced from PubChem (CID 107034799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).