1-(3-nitrophenyl)-N-pyrrolidin-3-yltriazole-4-carboxamide

C13H14N6O3 — CID 119453027

IUPAC1-(3-nitrophenyl)-N-pyrrolidin-3-yltriazole-4-carboxamide
SMILESO=C(NC1CCNC1)c1cn(-c2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C13H14N6O3/c20-13(15-9-4-5-14-7-9)12-8-18(17-16-12)10-2-1-3-11(6-10)19(21)22/h1-3,6,8-9,14H,4-5,7H2,(H,15,20)
InChIKeyBPQAKNXDHIOXCH-UHFFFAOYSA-N
MW302.29 g/mol
LogP0.27
Rot. Bonds4

About 1-(3-nitrophenyl)-N-pyrrolidin-3-yltriazole-4-carboxamide

1-(3-nitrophenyl)-N-pyrrolidin-3-yltriazole-4-carboxamide (PubChem CID 119453027) has the molecular formula C13H14N6O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-N-pyrrolidin-3-yltriazole-4-carboxamide.

Molecular Properties

Compound Name1-(3-nitrophenyl)-N-pyrrolidin-3-yltriazole-4-carboxamide
PubChem CID119453027
Molecular FormulaC13H14N6O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Name1-(3-nitrophenyl)-N-pyrrolidin-3-yltriazole-4-carboxamide
SMILESO=C(NC1CCNC1)c1cn(-c2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C13H14N6O3/c20-13(15-9-4-5-14-7-9)12-8-18(17-16-12)10-2-1-3-11(6-10)19(21)22/h1-3,6,8-9,14H,4-5,7H2,(H,15,20)
InChIKeyBPQAKNXDHIOXCH-UHFFFAOYSA-N
XLogP0.27
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 50.27
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-2-ylmethyl)triazole-4-carboxamide
CID 119513445
1-(3-methylphenyl)-N-piperidin-4-yltriazole-4-carboxamide;hydrochloride
CID 119387980
1-phenyl-N-piperidin-3-yltriazole-4-carboxamide
CID 119425815
N-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 119591325
[3-(methylamino)piperidin-1-yl]-[1-(3-nitrophenyl)triazol-4-yl]methanone
CID 119492160
2-methyl-2-[[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120545921
N-[(2S)-1-aminopropan-2-yl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 120505265
N-[2-(methylamino)propyl]-1-(3-nitrophenyl)triazole-4-carboxamide
CID 120826695
N-(2-methylpiperidin-4-yl)-1-(3-nitrophenyl)pyrazole-3-carboxamide;hydrochloride
CID 120599281
N-[(2S)-1-aminopropan-2-yl]-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 120505264
(3-aminopiperidin-1-yl)-[1-(3-nitrophenyl)triazol-4-yl]methanone;hydrochloride
CID 119380584

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-N-pyrrolidin-3-yltriazole-4-carboxamide?
The IUPAC name of 1-(3-nitrophenyl)-N-pyrrolidin-3-yltriazole-4-carboxamide (CID 119453027) is 1-(3-nitrophenyl)-N-pyrrolidin-3-yltriazole-4-carboxamide.
What is the SMILES notation for 1-(3-nitrophenyl)-N-pyrrolidin-3-yltriazole-4-carboxamide?
The canonical SMILES for 1-(3-nitrophenyl)-N-pyrrolidin-3-yltriazole-4-carboxamide is O=C(NC1CCNC1)c1cn(-c2cccc([N+](=O)[O-])c2)nn1.
What is the InChIKey of 1-(3-nitrophenyl)-N-pyrrolidin-3-yltriazole-4-carboxamide?
The InChIKey is BPQAKNXDHIOXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N6O3/c20-13(15-9-4-5-14-7-9)12-8-18(17-16-12)10-2-1-3-11(6-10)19(21)22/h1-3,6,8-9,14H,4-5,7H2,(H,15,20).
What are the key properties of 1-(3-nitrophenyl)-N-pyrrolidin-3-yltriazole-4-carboxamide?
1-(3-nitrophenyl)-N-pyrrolidin-3-yltriazole-4-carboxamide has a molecular weight of 302.29 g/mol, XLogP of 0.27, 4 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-3-yltriazole-4-carboxamide is sourced from PubChem (CID 119453027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).