N-[(2S)-1-aminopropan-2-yl]-1-(3-nitrophenyl)triazole-4-carboxamide

C12H14N6O3 — CID 120505265

IUPACN-[(2S)-1-aminopropan-2-yl]-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESC[C@@H](CN)NC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C12H14N6O3/c1-8(6-13)14-12(19)11-7-17(16-15-11)9-3-2-4-10(5-9)18(20)21/h2-5,7-8H,6,13H2,1H3,(H,14,19)/t8-/m0/s1
InChIKeyBDNMBGIMXIBETE-QMMMGPOBSA-N
MW290.28 g/mol
LogP0.25
Rot. Bonds5

About N-[(2S)-1-aminopropan-2-yl]-1-(3-nitrophenyl)triazole-4-carboxamide

N-[(2S)-1-aminopropan-2-yl]-1-(3-nitrophenyl)triazole-4-carboxamide (PubChem CID 120505265) has the molecular formula C12H14N6O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is N-[(2S)-1-aminopropan-2-yl]-1-(3-nitrophenyl)triazole-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-aminopropan-2-yl]-1-(3-nitrophenyl)triazole-4-carboxamide
PubChem CID120505265
Molecular FormulaC12H14N6O3
Molecular Weight290.28 g/mol
Exact Mass290.11
IUPAC NameN-[(2S)-1-aminopropan-2-yl]-1-(3-nitrophenyl)triazole-4-carboxamide
SMILESC[C@@H](CN)NC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1
InChIInChI=1S/C12H14N6O3/c1-8(6-13)14-12(19)11-7-17(16-15-11)9-3-2-4-10(5-9)18(20)21/h2-5,7-8H,6,13H2,1H3,(H,14,19)/t8-/m0/s1
InChIKeyBDNMBGIMXIBETE-QMMMGPOBSA-N
XLogP0.25
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.25
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-[(2S)-1-aminopropan-2-yl]-1-(3-nitrophenyl)triazole-4-carboxamide;hydrochloride
CID 120505264
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
1-(3-nitrophenyl)-N-(pyrrolidin-2-ylmethyl)triazole-4-carboxamide
CID 119513445
N-[(2R)-butan-2-yl]-1-(3-fluorophenyl)triazole-4-carboxamide
CID 95086934
N-methyl-1-(3-nitrophenyl)-N-(trimethylsilylmethyl)triazole-4-carboxamide
CID 126833761
1-(3-nitrophenyl)-N-pyrrolidin-3-yltriazole-4-carboxamide
CID 119453027
N-(2-amino-1-cyclohexylethyl)-1-(3-nitrophenyl)pyrazole-3-carboxamide
CID 119590853
3-[(1-phenyltriazole-4-carbonyl)amino]butanoic acid
CID 43360787
1-(3-nitrophenyl)-N-(piperidin-3-ylmethyl)triazole-4-carboxamide;hydrochloride
CID 119463346
3-methyl-2-[[1-(3-nitrophenyl)pyrazole-3-carbonyl]amino]butanoic acid
CID 119170073
2-methyl-2-[[1-(3-nitrophenyl)triazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 120545921

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-aminopropan-2-yl]-1-(3-nitrophenyl)triazole-4-carboxamide?
The IUPAC name of N-[(2S)-1-aminopropan-2-yl]-1-(3-nitrophenyl)triazole-4-carboxamide (CID 120505265) is N-[(2S)-1-aminopropan-2-yl]-1-(3-nitrophenyl)triazole-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-aminopropan-2-yl]-1-(3-nitrophenyl)triazole-4-carboxamide?
The canonical SMILES for N-[(2S)-1-aminopropan-2-yl]-1-(3-nitrophenyl)triazole-4-carboxamide is C[C@@H](CN)NC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1.
What is the InChIKey of N-[(2S)-1-aminopropan-2-yl]-1-(3-nitrophenyl)triazole-4-carboxamide?
The InChIKey is BDNMBGIMXIBETE-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14N6O3/c1-8(6-13)14-12(19)11-7-17(16-15-11)9-3-2-4-10(5-9)18(20)21/h2-5,7-8H,6,13H2,1H3,(H,14,19)/t8-/m0/s1.
What are the key properties of N-[(2S)-1-aminopropan-2-yl]-1-(3-nitrophenyl)triazole-4-carboxamide?
N-[(2S)-1-aminopropan-2-yl]-1-(3-nitrophenyl)triazole-4-carboxamide has a molecular weight of 290.28 g/mol, XLogP of 0.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-aminopropan-2-yl]-1-(3-nitrophenyl)triazole-4-carboxamide is sourced from PubChem (CID 120505265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).