N-cyclopropyl-3-nitro-N-(pyridin-2-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide

C18H16N6O3 — CID 51255680

IUPACN-cyclopropyl-3-nitro-N-(pyridin-2-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N(Cc1ccccn1)C1CC1
InChIInChI=1S/C18H16N6O3/c25-18(22(15-5-6-15)10-14-3-1-2-8-20-14)13-4-7-16(17(9-13)24(26)27)23-12-19-11-21-23/h1-4,7-9,11-12,15H,5-6,10H2
InChIKeyOASPXXXIKCCWEN-UHFFFAOYSA-N
MW364.37 g/mol
LogP2.38
Rot. Bonds6

About N-cyclopropyl-3-nitro-N-(pyridin-2-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide

N-cyclopropyl-3-nitro-N-(pyridin-2-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 51255680) has the molecular formula C18H16N6O3 and a molecular weight of 364.37 g/mol. Its IUPAC name is N-cyclopropyl-3-nitro-N-(pyridin-2-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-cyclopropyl-3-nitro-N-(pyridin-2-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID51255680
Molecular FormulaC18H16N6O3
Molecular Weight364.37 g/mol
Exact Mass364.13
IUPAC NameN-cyclopropyl-3-nitro-N-(pyridin-2-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N(Cc1ccccn1)C1CC1
InChIInChI=1S/C18H16N6O3/c25-18(22(15-5-6-15)10-14-3-1-2-8-20-14)13-4-7-16(17(9-13)24(26)27)23-12-19-11-21-23/h1-4,7-9,11-12,15H,5-6,10H2
InChIKeyOASPXXXIKCCWEN-UHFFFAOYSA-N
XLogP2.38
TPSA107.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.37
LogP ≤ 52.38
H-Bond Donors ≤ 50
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-bromophenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 43016133
N-benzyl-3-nitro-N-propyl-4-(1,2,4-triazol-1-yl)benzamide
CID 51192381
N-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 37428479
N-[(4-tert-butylphenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46636472
N-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46530440
N-[[2-(diethylaminomethyl)phenyl]methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26975988
N-(1-aminopropan-2-yl)-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 119581397
3-[2-methylpropyl-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
CID 119190626
N-[(2-fluorophenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 30425300
3-nitro-N-(3-phenylcyclobutyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 166179782
[(2S)-2-methyl-3,4-dihydro-2H-quinolin-1-yl]-[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 9488429
[3-nitro-4-(1,2,4-triazol-1-yl)phenyl]-[3-(phenoxymethyl)piperidin-1-yl]methanone
CID 86971195

Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-3-nitro-N-(pyridin-2-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-cyclopropyl-3-nitro-N-(pyridin-2-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide (CID 51255680) is N-cyclopropyl-3-nitro-N-(pyridin-2-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-cyclopropyl-3-nitro-N-(pyridin-2-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-cyclopropyl-3-nitro-N-(pyridin-2-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide is O=C(c1ccc(-n2cncn2)c([N+](=O)[O-])c1)N(Cc1ccccn1)C1CC1.
What is the InChIKey of N-cyclopropyl-3-nitro-N-(pyridin-2-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is OASPXXXIKCCWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O3/c25-18(22(15-5-6-15)10-14-3-1-2-8-20-14)13-4-7-16(17(9-13)24(26)27)23-12-19-11-21-23/h1-4,7-9,11-12,15H,5-6,10H2.
What are the key properties of N-cyclopropyl-3-nitro-N-(pyridin-2-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide?
N-cyclopropyl-3-nitro-N-(pyridin-2-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 364.37 g/mol, XLogP of 2.38, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-3-nitro-N-(pyridin-2-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 51255680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).