1-[5-(2-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine

C13H16N6O2 — CID 102793057

IUPAC1-[5-(2-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
SMILESCc1cc([N+](=O)[O-])ccc1-c1nc(N2CCC(N)C2)n[nH]1
InChIInChI=1S/C13H16N6O2/c1-8-6-10(19(20)21)2-3-11(8)12-15-13(17-16-12)18-5-4-9(14)7-18/h2-3,6,9H,4-5,7,14H2,1H3,(H,15,16,17)
InChIKeyBKDVGNBVIZTQJH-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.23
Rot. Bonds3

About 1-[5-(2-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine

1-[5-(2-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine (PubChem CID 102793057) has the molecular formula C13H16N6O2 and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-[5-(2-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine.

Molecular Properties

Compound Name1-[5-(2-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
PubChem CID102793057
Molecular FormulaC13H16N6O2
Molecular Weight288.31 g/mol
Exact Mass288.13
IUPAC Name1-[5-(2-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
SMILESCc1cc([N+](=O)[O-])ccc1-c1nc(N2CCC(N)C2)n[nH]1
InChIInChI=1S/C13H16N6O2/c1-8-6-10(19(20)21)2-3-11(8)12-15-13(17-16-12)18-5-4-9(14)7-18/h2-3,6,9H,4-5,7,14H2,1H3,(H,15,16,17)
InChIKeyBKDVGNBVIZTQJH-UHFFFAOYSA-N
XLogP1.23
TPSA113.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.23
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

1-[5-(5-chloro-2-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793370
1-[5-(5-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793125
1-[5-(4-bromo-2-methylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 102793980
1-[5-(2-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793134
1-[5-(2,4-dibromophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 107938625
1-[5-(3,5-dimethylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793037
1-[5-(2,6-dimethyl-3-pyridinyl)-1H-1,2,4-triazol-3-yl]piperidin-4-amine
CID 102793827
1-[5-(5-methylfuran-2-yl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793344
(3R)-1-(6-nitro-1H-benzimidazol-2-yl)pyrrolidin-3-amine
CID 71643786
1-[5-(2-ethylphenyl)-1H-1,2,4-triazol-3-yl]piperidin-3-amine
CID 102794281
1-(2-methyl-5-nitrophenyl)piperidin-4-amine
CID 62589225
1-[5-(3-bromo-5-methylphenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine
CID 102793279

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
The IUPAC name of 1-[5-(2-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine (CID 102793057) is 1-[5-(2-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine.
What is the SMILES notation for 1-[5-(2-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
The canonical SMILES for 1-[5-(2-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine is Cc1cc([N+](=O)[O-])ccc1-c1nc(N2CCC(N)C2)n[nH]1.
What is the InChIKey of 1-[5-(2-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
The InChIKey is BKDVGNBVIZTQJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O2/c1-8-6-10(19(20)21)2-3-11(8)12-15-13(17-16-12)18-5-4-9(14)7-18/h2-3,6,9H,4-5,7,14H2,1H3,(H,15,16,17).
What are the key properties of 1-[5-(2-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine?
1-[5-(2-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine has a molecular weight of 288.31 g/mol, XLogP of 1.23, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methyl-4-nitrophenyl)-1H-1,2,4-triazol-3-yl]pyrrolidin-3-amine is sourced from PubChem (CID 102793057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).