N-[2-(methylamino)propyl]-1-(3-nitrophenyl)triazole-4-carboxamide

C13H16N6O3 — CID 120826695

IUPACN-[2-(methylamino)propyl]-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCNC(C)CNC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C13H16N6O3/c1-9(14-2)7-15-13(20)12-8-18(17-16-12)10-4-3-5-11(6-10)19(21)22/h3-6,8-9,14H,7H2,1-2H3,(H,15,20)
InChIKeyMOBRQFYGNIONRF-UHFFFAOYSA-N
MW304.31 g/mol
LogP0.51
Rot. Bonds6

About N-[2-(methylamino)propyl]-1-(3-nitrophenyl)triazole-4-carboxamide

N-[2-(methylamino)propyl]-1-(3-nitrophenyl)triazole-4-carboxamide (PubChem CID 120826695) has the molecular formula C13H16N6O3 and a molecular weight of 304.31 g/mol. Its IUPAC name is N-[2-(methylamino)propyl]-1-(3-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[2-(methylamino)propyl]-1-(3-nitrophenyl)triazole-4-carboxamide
PubChem CID120826695
Molecular FormulaC13H16N6O3
Molecular Weight304.31 g/mol
Exact Mass304.13
IUPAC NameN-[2-(methylamino)propyl]-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESCNC(C)CNC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C13H16N6O3/c1-9(14-2)7-15-13(20)12-8-18(17-16-12)10-4-3-5-11(6-10)19(21)22/h3-6,8-9,14H,7H2,1-2H3,(H,15,20)
InChIKeyMOBRQFYGNIONRF-UHFFFAOYSA-N
XLogP0.51
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.31
LogP ≤ 50.51
H-Bond Donors ≤ 52
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-(methylamino)propyl]-1-(3-methylphenyl)triazole-4-carboxamide;hydrochloride
CID 120831934
N-[(2S)-1-aminopropan-2-yl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 120505265
N-[(2S)-1-aminopropan-2-yl]-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 120505264
N-[2-(methylamino)propyl]-3-nitrobenzamide;hydrochloride
CID 120829926
1-(3-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide
CID 119513445
1-(3-nitrophenyl)-N-(piperidin-3-ylmethyl)triazole-4-carboxamide;hydrochloride
CID 119463346
N-methyl-1-(3-nitrophenyl)-N-(trimethylsilylmethyl)triazole-4-carboxamide
CID 126833761
N-[2-(methylamino)propyl]-1-(4-nitrophenyl)pyrazole-3-carboxamide
CID 120827751
N-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119591325
1-(3-nitrophenyl)-N-pyrrolidin-3-yltriazole-4-carboxamide
CID 119453027
N-methyl-N-[1-(3-nitrophenyl)ethyl]-1-phenyltriazole-4-carboxamide
CID 46546081
[3-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119492160

Frequently Asked Questions

What is the IUPAC name of N-[2-(methylamino)propyl]-1-(3-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of N-[2-(methylamino)propyl]-1-(3-nitrophenyl)triazole-4-carboxamide (CID 120826695) is N-[2-(methylamino)propyl]-1-(3-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[2-(methylamino)propyl]-1-(3-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[2-(methylamino)propyl]-1-(3-nitrophenyl)triazole-4-carboxamide is CNC(C)CNC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1.
What is the InChIKey of N-[2-(methylamino)propyl]-1-(3-nitrophenyl)triazole-4-carboxamide?
The InChIKey is MOBRQFYGNIONRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O3/c1-9(14-2)7-15-13(20)12-8-18(17-16-12)10-4-3-5-11(6-10)19(21)22/h3-6,8-9,14H,7H2,1-2H3,(H,15,20).
What are the key properties of N-[2-(methylamino)propyl]-1-(3-nitrophenyl)triazole-4-carboxamide?
N-[2-(methylamino)propyl]-1-(3-nitrophenyl)triazole-4-carboxamide has a molecular weight of 304.31 g/mol, XLogP of 0.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(methylamino)propyl]-1-(3-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 120826695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).