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

C19H17N5O3 — CID 166179782

IUPAC3-nitro-N-(3-phenylcyclobutyl)-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(NC1CC(c2ccccc2)C1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17N5O3/c25-19(22-16-8-15(9-16)13-4-2-1-3-5-13)14-6-7-17(18(10-14)24(26)27)23-12-20-11-21-23/h1-7,10-12,15-16H,8-9H2,(H,22,25)
InChIKeyCGWWLRHJVHUPNW-UHFFFAOYSA-N
MW363.38 g/mol
LogP2.85
Rot. Bonds5

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

3-nitro-N-(3-phenylcyclobutyl)-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 166179782) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is 3-nitro-N-(3-phenylcyclobutyl)-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound Name3-nitro-N-(3-phenylcyclobutyl)-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID166179782
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Name3-nitro-N-(3-phenylcyclobutyl)-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(NC1CC(c2ccccc2)C1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17N5O3/c25-19(22-16-8-15(9-16)13-4-2-1-3-5-13)14-6-7-17(18(10-14)24(26)27)23-12-20-11-21-23/h1-7,10-12,15-16H,8-9H2,(H,22,25)
InChIKeyCGWWLRHJVHUPNW-UHFFFAOYSA-N
XLogP2.85
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 52.85
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

N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 119455217
N-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46530440
N-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46435297
N-[(2-fluorophenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 30425300
N-[(4R)-8-fluoro-3,4-dihydro-2H-thiochromen-4-yl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26008405
N-[2-(2-fluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 9490552
N-(2,5-dimethylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17405245
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26975988
3-nitro-4-(1,2,4-triazol-1-yl)-N-[2-(trifluoromethoxy)phenyl]benzamide
CID 35204205
3-nitro-N-(2-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 32986805
N-[(4-hydroxypyrrolidin-3-yl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 120944407
N-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26719851

Frequently Asked Questions

What is the IUPAC name of 3-nitro-N-(3-phenylcyclobutyl)-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of 3-nitro-N-(3-phenylcyclobutyl)-4-(1,2,4-triazol-1-yl)benzamide (CID 166179782) is 3-nitro-N-(3-phenylcyclobutyl)-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for 3-nitro-N-(3-phenylcyclobutyl)-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for 3-nitro-N-(3-phenylcyclobutyl)-4-(1,2,4-triazol-1-yl)benzamide is O=C(NC1CC(c2ccccc2)C1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-N-(3-phenylcyclobutyl)-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is CGWWLRHJVHUPNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3/c25-19(22-16-8-15(9-16)13-4-2-1-3-5-13)14-6-7-17(18(10-14)24(26)27)23-12-20-11-21-23/h1-7,10-12,15-16H,8-9H2,(H,22,25).
What are the key properties of 3-nitro-N-(3-phenylcyclobutyl)-4-(1,2,4-triazol-1-yl)benzamide?
3-nitro-N-(3-phenylcyclobutyl)-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 363.38 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-N-(3-phenylcyclobutyl)-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 166179782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).