N-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

C19H17N5O3 — CID 46530440

IUPACN-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(NC(c1ccccc1)C1CC1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17N5O3/c25-19(22-18(14-6-7-14)13-4-2-1-3-5-13)15-8-9-16(17(10-15)24(26)27)23-12-20-11-21-23/h1-5,8-12,14,18H,6-7H2,(H,22,25)
InChIKeyXJAVRLPXRVPEPU-UHFFFAOYSA-N
MW363.38 g/mol
LogP3.06
Rot. Bonds6

About N-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide

N-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 46530440) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is N-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID46530440
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC NameN-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(NC(c1ccccc1)C1CC1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H17N5O3/c25-19(22-18(14-6-7-14)13-4-2-1-3-5-13)15-8-9-16(17(10-15)24(26)27)23-12-20-11-21-23/h1-5,8-12,14,18H,6-7H2,(H,22,25)
InChIKeyXJAVRLPXRVPEPU-UHFFFAOYSA-N
XLogP3.06
TPSA102.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 53.06
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-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46435297
3-nitro-N-(3-phenylcyclobutyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 166179782
N-(8-azabicyclo[3.2.1]octan-3-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 119455217
N-[(1R)-2-methyl-1-thiophen-2-ylpropyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 31790436
N-[1-(2,4-difluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 51192472
N-[(2-fluorophenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 30425300
N-(3-chloro-4-methylphenyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 26719851
N-[2-(difluoromethoxy)phenyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 17414087
N-(1-amino-2-cyclopropylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide;hydrochloride
CID 119572335
N-[2-(2-fluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 9490552
N-[(2R)-2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 51942763
N-[(S)-cyclohexyl(phenyl)methyl]-4-methylsulfonyl-3-nitrobenzamide
CID 39025332

Frequently Asked Questions

What is the IUPAC name of N-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide (CID 46530440) is N-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is O=C(NC(c1ccccc1)C1CC1)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is XJAVRLPXRVPEPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N5O3/c25-19(22-18(14-6-7-14)13-4-2-1-3-5-13)15-8-9-16(17(10-15)24(26)27)23-12-20-11-21-23/h1-5,8-12,14,18H,6-7H2,(H,22,25).
What are the key properties of N-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide?
N-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 363.38 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopropyl(phenyl)methyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 46530440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).