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

C12H14N6O3 — CID 64516792

IUPACN-methyl-3-(methylamino)-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESCNc1cc(C(=O)N(C)Cc2ncn[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N6O3/c1-13-9-5-8(3-4-10(9)18(20)21)12(19)17(2)6-11-14-7-15-16-11/h3-5,7,13H,6H2,1-2H3,(H,14,15,16)
InChIKeyJKCFCKPWPUOLLK-UHFFFAOYSA-N
MW290.28 g/mol
LogP1.03
Rot. Bonds5

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

N-methyl-3-(methylamino)-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (PubChem CID 64516792) has the molecular formula C12H14N6O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is N-methyl-3-(methylamino)-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.

Molecular Properties

Compound NameN-methyl-3-(methylamino)-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
PubChem CID64516792
Molecular FormulaC12H14N6O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC NameN-methyl-3-(methylamino)-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
SMILESCNc1cc(C(=O)N(C)Cc2ncn[nH]2)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H14N6O3/c1-13-9-5-8(3-4-10(9)18(20)21)12(19)17(2)6-11-14-7-15-16-11/h3-5,7,13H,6H2,1-2H3,(H,14,15,16)
InChIKeyJKCFCKPWPUOLLK-UHFFFAOYSA-N
XLogP1.03
TPSA117.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 51.03
H-Bond Donors ≤ 52
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,3-dimethyl-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64512232
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
3-hydroxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64512231
N-methyl-4-(methylamino)-N-(1H-1,2,4-triazol-5-ylmethyl)pyridine-2-carboxamide
CID 64518148
3-amino-4-ethoxy-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 64510575
3-chloro-4-(3-hydroxyprop-1-ynyl)-N-methyl-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide
CID 81291978
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62683031
N-butan-2-yl-N-ethyl-3-(methylamino)-4-nitrobenzamide
CID 62681388
N-(1H-imidazol-2-ylmethyl)-3-methoxy-N-methyl-4-nitrobenzamide
CID 115621030
3-hydroxy-4-nitro-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]benzamide
CID 103725336

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(methylamino)-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The IUPAC name of N-methyl-3-(methylamino)-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide (CID 64516792) is N-methyl-3-(methylamino)-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide.
What is the SMILES notation for N-methyl-3-(methylamino)-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The canonical SMILES for N-methyl-3-(methylamino)-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is CNc1cc(C(=O)N(C)Cc2ncn[nH]2)ccc1[N+](=O)[O-].
What is the InChIKey of N-methyl-3-(methylamino)-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
The InChIKey is JKCFCKPWPUOLLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O3/c1-13-9-5-8(3-4-10(9)18(20)21)12(19)17(2)6-11-14-7-15-16-11/h3-5,7,13H,6H2,1-2H3,(H,14,15,16).
What are the key properties of N-methyl-3-(methylamino)-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide?
N-methyl-3-(methylamino)-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide has a molecular weight of 290.28 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(methylamino)-4-nitro-N-(1H-1,2,4-triazol-5-ylmethyl)benzamide is sourced from PubChem (CID 64516792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).