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

C19H19N5O3 — CID 51192381

IUPACN-benzyl-3-nitro-N-propyl-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCCN(Cc1ccccc1)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N5O3/c1-2-10-22(12-15-6-4-3-5-7-15)19(25)16-8-9-17(18(11-16)24(26)27)23-14-20-13-21-23/h3-9,11,13-14H,2,10,12H2,1H3
InChIKeyUBNMRWSAMKYTTP-UHFFFAOYSA-N
MW365.39 g/mol
LogP3.23
Rot. Bonds7

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

N-benzyl-3-nitro-N-propyl-4-(1,2,4-triazol-1-yl)benzamide (PubChem CID 51192381) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is N-benzyl-3-nitro-N-propyl-4-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-benzyl-3-nitro-N-propyl-4-(1,2,4-triazol-1-yl)benzamide
PubChem CID51192381
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC NameN-benzyl-3-nitro-N-propyl-4-(1,2,4-triazol-1-yl)benzamide
SMILESCCCN(Cc1ccccc1)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H19N5O3/c1-2-10-22(12-15-6-4-3-5-7-15)19(25)16-8-9-17(18(11-16)24(26)27)23-14-20-13-21-23/h3-9,11,13-14H,2,10,12H2,1H3
InChIKeyUBNMRWSAMKYTTP-UHFFFAOYSA-N
XLogP3.23
TPSA94.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.23
H-Bond Donors ≤ 50
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-benzyl-N-(furan-2-ylmethyl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 37428479
N-[(5-methylthiophen-2-yl)methyl]-3-nitro-N-(2-phenylethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 46538315
N-butyl-3-nitro-4-(1,2,4-triazol-1-yl)-N-(2,2,2-trifluoroethyl)benzamide
CID 55763594
3-[2-methylpropyl-[3-nitro-4-(1,2,4-triazol-1-yl)benzoyl]amino]propanoic acid
CID 119190626
N-[(4-tert-butylphenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46636472
N-[(2-bromophenyl)methyl]-N-methyl-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 43016133
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
N-cyclopropyl-3-nitro-N-(pyridin-2-ylmethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 51255680
N-[2-(2-fluorophenyl)ethyl]-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 9490552
N-(1,1-diphenylpropan-2-yl)-3-nitro-4-(1,2,4-triazol-1-yl)benzamide
CID 46435297
3-nitro-N-(2-thiophen-2-ylethyl)-4-(1,2,4-triazol-1-yl)benzamide
CID 32986805

Frequently Asked Questions

What is the IUPAC name of N-benzyl-3-nitro-N-propyl-4-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-benzyl-3-nitro-N-propyl-4-(1,2,4-triazol-1-yl)benzamide (CID 51192381) is N-benzyl-3-nitro-N-propyl-4-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-benzyl-3-nitro-N-propyl-4-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-benzyl-3-nitro-N-propyl-4-(1,2,4-triazol-1-yl)benzamide is CCCN(Cc1ccccc1)C(=O)c1ccc(-n2cncn2)c([N+](=O)[O-])c1.
What is the InChIKey of N-benzyl-3-nitro-N-propyl-4-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is UBNMRWSAMKYTTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-2-10-22(12-15-6-4-3-5-7-15)19(25)16-8-9-17(18(11-16)24(26)27)23-14-20-13-21-23/h3-9,11,13-14H,2,10,12H2,1H3.
What are the key properties of N-benzyl-3-nitro-N-propyl-4-(1,2,4-triazol-1-yl)benzamide?
N-benzyl-3-nitro-N-propyl-4-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 365.39 g/mol, XLogP of 3.23, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-3-nitro-N-propyl-4-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 51192381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).