3-nitro-N-(2-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)benzamide

C15H13N5O3S — CID 32986805

IUPAC3-nitro-N-(2-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(NCCc1cccs1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13N5O3S/c21-15(17-6-5-12-2-1-7-24-12)11-3-4-13(14(8-11)20(22)23)19-10-16-9-18-19/h1-4,7-10H,5-6H2,(H,17,21)
InChIKeyNVYXBOIGGBKJPX-UHFFFAOYSA-N
MW343.37 g/mol
LogP2.21
Rot. Bonds6

About 3-nitro-N-(2-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)benzamide

3-nitro-N-(2-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 32986805) has the molecular formula C15H13N5O3S and a molecular weight of 343.37 g/mol. Its IUPAC name is 3-nitro-N-(2-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name3-nitro-N-(2-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID32986805
Molecular FormulaC15H13N5O3S
Molecular Weight343.37 g/mol
Exact Mass343.07
IUPAC Name3-nitro-N-(2-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(NCCc1cccs1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H13N5O3S/c21-15(17-6-5-12-2-1-7-24-12)11-3-4-13(14(8-11)20(22)23)19-10-16-9-18-19/h1-4,7-10H,5-6H2,(H,17,21)
InChIKeyNVYXBOIGGBKJPX-UHFFFAOYSA-N
XLogP2.21
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-fluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 9490552
N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 31790436
N-[2-(cyclohexen-1-yl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24981900
N-[(2-fluorophenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 30425300
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26975988
N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 51942763
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 78803465
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 120944407
N-[2-(2,3-dimethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24982239
3-nitro-N-(3-phenylcyclobutyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 166179782
N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17405245
methyl N-[4-[[[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]methyl]phenyl]carbamate
CID 55965177

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(2-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 3-nitro-N-(2-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)benzamide (CID 32986805) is 3-nitro-N-(2-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 3-nitro-N-(2-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 3-nitro-N-(2-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)benzamide is O=C(NCCc1cccs1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-(2-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is NVYXBOIGGBKJPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3S/c21-15(17-6-5-12-2-1-7-24-12)11-3-4-13(14(8-11)20(22)23)19-10-16-9-18-19/h1-4,7-10H,5-6H2,(H,17,21).
What are the key properties of 3-nitro-N-(2-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)benzamide?
3-nitro-N-(2-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 343.37 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(2-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 32986805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).