3-nitro-N-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide

C20H17N5O4S — CID 2086062

IUPAC3-nitro-N-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
SMILESC=CCn1c(SCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1
InChIInChI=1S/C20H17N5O4S/c1-2-11-24-18(14-7-4-3-5-8-14)22-23-20(24)30-13-17(26)21-19(27)15-9-6-10-16(12-15)25(28)29/h2-10,12H,1,11,13H2,(H,21,26,27)
InChIKeyBXRWBWZHFBTDCL-UHFFFAOYSA-N
MW423.45 g/mol
LogP3.09
Rot. Bonds8

About 3-nitro-N-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide

3-nitro-N-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide (PubChem CID 2086062) has the molecular formula C20H17N5O4S and a molecular weight of 423.45 g/mol. Its IUPAC name is 3-nitro-N-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide.

Molecular Properties

Compound Name3-nitro-N-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
PubChem CID2086062
Molecular FormulaC20H17N5O4S
Molecular Weight423.45 g/mol
Exact Mass423.10
IUPAC Name3-nitro-N-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
SMILESC=CCn1c(SCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1
InChIInChI=1S/C20H17N5O4S/c1-2-11-24-18(14-7-4-3-5-8-14)22-23-20(24)30-13-17(26)21-19(27)15-9-6-10-16(12-15)25(28)29/h2-10,12H,1,11,13H2,(H,21,26,27)
InChIKeyBXRWBWZHFBTDCL-UHFFFAOYSA-N
XLogP3.09
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-nitro-N-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]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

N-[3-(4-methyl-5-methylsulfanyl-1,2,4-triazol-3-yl)phenyl]benzamide
CID 944986
N-benzyl-1-(3-nitrobenzoyl)-3-phenyl-1H-1,2,4-triazol-5-amine
CID 2208787
Methyl 2-[[4-methyl-5-[3-[(4-methylbenzoyl)amino]phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 660385
{[4-methyl-5-(3-{[(2-methylphenyl)carbonyl]amino}phenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetic acid
CID 660543
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)sulfanyl]-1-(3-nitrophenyl)ethanone
CID 1249995
4-{[(4-allyl-5-phenyl-4H-1,2,4-triazol-3-yl)thio]methyl}-N-phenylbenzamide
CID 1266826
N-[3-(5-Cyclopropylcarbamoylmethylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-phenyl]-2-fluoro-benzamide
CID 1837474
N-[2-(4-allyl-5-{[2-(3-nitrophenyl)-2-oxoethyl]thio}-4H-1,2,4-triazol-3-yl)ethyl]-2-thiophenecarboxamide
CID 2231941
2-bromo-N-(1-{4-ethyl-5-[(4-nitrobenzyl)sulfanyl]-4H-1,2,4-triazol-3-yl}ethyl)benzamide
CID 2980023
2-[[5-(4-Benzamidophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoic acid
CID 3168855
2-[(4-methyl-5-{4-[(4-methylbenzoyl)amino]phenyl}-4H-1,2,4-triazol-3-yl)sulfanyl]propanoic acid
CID 23878093
N-[[4-ethyl-5-[2-(2-methyl-5-nitroanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzamide
CID 71719487

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide?
The IUPAC name of 3-nitro-N-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide (CID 2086062) is 3-nitro-N-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide.
What is the SMILES notation for 3-nitro-N-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide?
The canonical SMILES for 3-nitro-N-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide is C=CCn1c(SCC(=O)NC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1ccccc1.
What is the InChIKey of 3-nitro-N-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide?
The InChIKey is BXRWBWZHFBTDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4S/c1-2-11-24-18(14-7-4-3-5-8-14)22-23-20(24)30-13-17(26)21-19(27)15-9-6-10-16(12-15)25(28)29/h2-10,12H,1,11,13H2,(H,21,26,27).
What are the key properties of 3-nitro-N-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide?
3-nitro-N-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide has a molecular weight of 423.45 g/mol, XLogP of 3.09, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-[2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide is sourced from PubChem (CID 2086062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).