N-(3-acetyl-4-pyridinyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide

C17H14N6O4S — CID 86806986

IUPACN-(3-acetyl-4-pyridinyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
SMILESCC(=O)c1cnccc1NC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14N6O4S/c1-10(24)12-8-18-6-5-13(12)20-16(25)11-3-4-15(14(7-11)23(26)27)28-17-21-19-9-22(17)2/h3-9H,1-2H3,(H,18,20,25)
InChIKeyNPLJMVPVROXNFO-UHFFFAOYSA-N
MW398.40 g/mol
LogP2.72
Rot. Bonds6

About N-(3-acetyl-4-pyridinyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide

N-(3-acetyl-4-pyridinyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide (PubChem CID 86806986) has the molecular formula C17H14N6O4S and a molecular weight of 398.40 g/mol. Its IUPAC name is N-(3-acetyl-4-pyridinyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-(3-acetyl-4-pyridinyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
PubChem CID86806986
Molecular FormulaC17H14N6O4S
Molecular Weight398.40 g/mol
Exact Mass398.08
IUPAC NameN-(3-acetyl-4-pyridinyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
SMILESCC(=O)c1cnccc1NC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H14N6O4S/c1-10(24)12-8-18-6-5-13(12)20-16(25)11-3-4-15(14(7-11)23(26)27)28-17-21-19-9-22(17)2/h3-9H,1-2H3,(H,18,20,25)
InChIKeyNPLJMVPVROXNFO-UHFFFAOYSA-N
XLogP2.72
TPSA132.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.40
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-(3-iodophenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 26757576
N-(4-ethylphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2531923
N-(2-methylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 51159118
N-(4-methyl-1,3-thiazol-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 26362821
N-(2-aminoethyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 119382432
N'-(3,5-dimethoxybenzoyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzohydrazide
CID 4033776
N-(2-methylbutan-2-yl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 2451656
N-(5-chloro-2-ethoxyphenyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55889141
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 35341807
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitro-N-[4-(4-propan-2-ylphenyl)-1,3-thiazol-2-yl]benzamide
CID 24657612
N-(2,2-dimethyl-1-phenylpropyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 42958645
N-[3-(aminomethyl)pentan-3-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide;hydrochloride
CID 119569070

Frequently Asked Questions

What is the IUPAC name of N-(3-acetyl-4-pyridinyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The IUPAC name of N-(3-acetyl-4-pyridinyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide (CID 86806986) is N-(3-acetyl-4-pyridinyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide.
What is the SMILES notation for N-(3-acetyl-4-pyridinyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The canonical SMILES for N-(3-acetyl-4-pyridinyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide is CC(=O)c1cnccc1NC(=O)c1ccc(Sc2nncn2C)c([N+](=O)[O-])c1.
What is the InChIKey of N-(3-acetyl-4-pyridinyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
The InChIKey is NPLJMVPVROXNFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O4S/c1-10(24)12-8-18-6-5-13(12)20-16(25)11-3-4-15(14(7-11)23(26)27)28-17-21-19-9-22(17)2/h3-9H,1-2H3,(H,18,20,25).
What are the key properties of N-(3-acetyl-4-pyridinyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide?
N-(3-acetyl-4-pyridinyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide has a molecular weight of 398.40 g/mol, XLogP of 2.72, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-acetyl-4-pyridinyl)-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide is sourced from PubChem (CID 86806986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).