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

C19H19N5O3 — CID 24979938

IUPAC3-nitro-N-(4-phenylbutan-2-yl)-4-(1,2,4-triazol-1-yl)benzamide
SMILESCC(CCc1ccccc1)NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N5O3/c1-14(7-8-15-5-3-2-4-6-15)22-19(25)16-9-10-17(18(11-16)24(26)27)23-13-20-12-21-23/h2-6,9-14H,7-8H2,1H3,(H,22,25)
InChIKeySJEHYWSJWFOGOQ-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.93
Rot. Bonds7

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

3-nitro-N-(4-phenylbutan-2-yl)-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 24979938) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-nitro-N-(4-phenylbutan-2-yl)-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name3-nitro-N-(4-phenylbutan-2-yl)-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID24979938
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name3-nitro-N-(4-phenylbutan-2-yl)-4-(1,2,4-triazol-1-yl)benzamide
SMILESCC(CCc1ccccc1)NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N5O3/c1-14(7-8-15-5-3-2-4-6-15)22-19(25)16-9-10-17(18(11-16)24(26)27)23-13-20-12-21-23/h2-6,9-14H,7-8H2,1H3,(H,22,25)
InChIKeySJEHYWSJWFOGOQ-UHFFFAOYSA-N
XLogP2.93
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[3-Nitro-4-(1,2,4-triazol-4-yl)phenyl]-phenylmethanone
CID 2517571
N-(4-chlorophenyl)-3-nitro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxamide
CID 1473795
N-(3-chlorophenyl)-3-nitro-4-(1H-1,2,4-triazol-1-yl)benzenecarboxamide
CID 3818974
N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24687403
N-(2,5-difluorophenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24687410
[4-(3-Chlorophenyl)piperazin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 24816819
N-(4-acetylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24818094
N-[3-(diethylsulfamoyl)-4-methylphenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24818119
N-[2-(2-ethylanilino)-2-oxoethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24979122
N-[2-(4-chloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24979155
N'-(4-methylbenzoyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzohydrazide
CID 24979161
N-[2-(2,6-dichloroanilino)-2-oxoethyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 24979164

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(4-phenylbutan-2-yl)-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 3-nitro-N-(4-phenylbutan-2-yl)-4-(1,2,4-triazol-1-yl)benzamide (CID 24979938) is 3-nitro-N-(4-phenylbutan-2-yl)-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 3-nitro-N-(4-phenylbutan-2-yl)-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 3-nitro-N-(4-phenylbutan-2-yl)-4-(1,2,4-triazol-1-yl)benzamide is CC(CCc1ccccc1)NC(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-(4-phenylbutan-2-yl)-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is SJEHYWSJWFOGOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-14(7-8-15-5-3-2-4-6-15)22-19(25)16-9-10-17(18(11-16)24(26)27)23-13-20-12-21-23/h2-6,9-14H,7-8H2,1H3,(H,22,25).
What are the key properties of 3-nitro-N-(4-phenylbutan-2-yl)-4-(1,2,4-triazol-1-yl)benzamide?
3-nitro-N-(4-phenylbutan-2-yl)-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 365.39 g/mol, XLogP of 2.93, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(4-phenylbutan-2-yl)-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 24979938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).