N,3-dimethyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

C12H13N5O3 — CID 64512232

IUPACN,3-dimethyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESCc1cc(C(=O)N(C)Cc2ncn[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3/c1-8-5-9(3-4-10(8)17(19)20)12(18)16(2)6-11-13-7-14-15-11/h3-5,7H,6H2,1-2H3,(H,13,14,15)
InChIKeyLRGDGMNTPFJIRS-UHFFFAOYSA-N
MW275.27 g/mol
LogP1.29
Rot. Bonds4

About N,3-dimethyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide

N,3-dimethyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (PubChem CID 64512232) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is N,3-dimethyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.

Molecular Properties

Compound NameN,3-dimethyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
PubChem CID64512232
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC NameN,3-dimethyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESCc1cc(C(=O)N(C)Cc2ncn[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H13N5O3/c1-8-5-9(3-4-10(8)17(19)20)12(18)16(2)6-11-13-7-14-15-11/h3-5,7H,6H2,1-2H3,(H,13,14,15)
InChIKeyLRGDGMNTPFJIRS-UHFFFAOYSA-N
XLogP1.29
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N,3-dimethyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-3-(methylamino)-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64516792
4-methoxy-N-methyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64511043
N-methyl-4-methylsulfanyl-3-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64510480
N-benzyl-N,3-dimethyl-4-nitrobenzamide
CID 786991
N-methyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)-1H-pyrrole-2-carboxamide
CID 64510114
N,3-dimethyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-4-nitrobenzamide
CID 8964575
3-ethoxy-4-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64510321
4-ethoxy-3-methoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64510859
N-[(1-ethylpyrazol-3-yl)methyl]-N,3-dimethyl-4-nitrobenzamide
CID 19449830
3,4,5-trifluoro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64511269
2,6-dichloro-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-4-carboxamide
CID 64516867
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 81291978

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The IUPAC name of N,3-dimethyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (CID 64512232) is N,3-dimethyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.
What is the SMILES notation for N,3-dimethyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The canonical SMILES for N,3-dimethyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is Cc1cc(C(=O)N(C)Cc2ncn[nH]2)ccc1[N+](=O)[O-].
What is the InChIKey of N,3-dimethyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The InChIKey is LRGDGMNTPFJIRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c1-8-5-9(3-4-10(8)17(19)20)12(18)16(2)6-11-13-7-14-15-11/h3-5,7H,6H2,1-2H3,(H,13,14,15).
What are the key properties of N,3-dimethyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
N,3-dimethyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide has a molecular weight of 275.27 g/mol, XLogP of 1.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is sourced from PubChem (CID 64512232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).