1-(3-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide

C14H16N6O3 — CID 119513445

IUPAC1-(3-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide
SMILESO=C(NCC1CCCN1)c1cn(-c2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C14H16N6O3/c21-14(16-8-10-3-2-6-15-10)13-9-19(18-17-13)11-4-1-5-12(7-11)20(22)23/h1,4-5,7,9-10,15H,2-3,6,8H2,(H,16,21)
InChIKeyKVNMXEVEGCHENK-UHFFFAOYSA-N
MW316.32 g/mol
LogP0.66
Rot. Bonds5

About 1-(3-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide

1-(3-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide (PubChem CID 119513445) has the molecular formula C14H16N6O3 and a molecular weight of 316.32 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide
PubChem CID119513445
Molecular FormulaC14H16N6O3
Molecular Weight316.32 g/mol
Exact Mass316.13
IUPAC Name1-(3-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide
SMILESO=C(NCC1CCCN1)c1cn(-c2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C14H16N6O3/c21-14(16-8-10-3-2-6-15-10)13-9-19(18-17-13)11-4-1-5-12(7-11)20(22)23/h1,4-5,7,9-10,15H,2-3,6,8H2,(H,16,21)
InChIKeyKVNMXEVEGCHENK-UHFFFAOYSA-N
XLogP0.66
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.32
LogP ≤ 50.66
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

1-(3-nitrophenyl)-N-(piperidin-3-ylmethyl)triazole-4-carboxamide;hydrochloride
CID 119463346
1-(3-nitrophenyl)-N-pyrrolidin-3-yltriazole-4-carboxamide
CID 119453027
N-[2-(methylamino)propyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 120826695
N-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119591325
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
[2-(methylaminomethyl)pyrrolidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119651220
2-(3-nitrophenyl)-N-(piperidin-2-ylmethyl)acetamide
CID 115736889
2-methyl-2-[[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120545921
2-chloro-5-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 62539858
[3-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119492160
1-ethyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyrrole-2-carboxamide
CID 62541107

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide?
The IUPAC name of 1-(3-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide (CID 119513445) is 1-(3-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide.
What is the SMILES notation for 1-(3-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide?
The canonical SMILES for 1-(3-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide is O=C(NCC1CCCN1)c1cn(-c2cccc([N+](=O)[O-])c2)nn1.
What is the InChIKey of 1-(3-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide?
The InChIKey is KVNMXEVEGCHENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6O3/c21-14(16-8-10-3-2-6-15-10)13-9-19(18-17-13)11-4-1-5-12(7-11)20(22)23/h1,4-5,7,9-10,15H,2-3,6,8H2,(H,16,21).
What are the key properties of 1-(3-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide?
1-(3-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide has a molecular weight of 316.32 g/mol, XLogP of 0.66, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide is sourced from PubChem (CID 119513445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).