[5-butyl-1-(2-methyl-5-nitrophenyl)triazol-4-yl]methanamine

C14H19N5O2 — CID 82197730

IUPAC[5-butyl-1-(2-methyl-5-nitrophenyl)triazol-4-yl]methanamine
SMILESCCCCc1c(CN)nnn1-c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C14H19N5O2/c1-3-4-5-13-12(9-15)16-17-18(13)14-8-11(19(20)21)7-6-10(14)2/h6-8H,3-5,9,15H2,1-2H3
InChIKeyKTGRPUCFKRBRJB-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.29
Rot. Bonds6

About [5-butyl-1-(2-methyl-5-nitrophenyl)triazol-4-yl]methanamine

[5-butyl-1-(2-methyl-5-nitrophenyl)triazol-4-yl]methanamine (PubChem CID 82197730) has the molecular formula C14H19N5O2 and a molecular weight of 289.34 g/mol. Its IUPAC name is [5-butyl-1-(2-methyl-5-nitrophenyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-butyl-1-(2-methyl-5-nitrophenyl)triazol-4-yl]methanamine
PubChem CID82197730
Molecular FormulaC14H19N5O2
Molecular Weight289.34 g/mol
Exact Mass289.15
IUPAC Name[5-butyl-1-(2-methyl-5-nitrophenyl)triazol-4-yl]methanamine
SMILESCCCCc1c(CN)nnn1-c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C14H19N5O2/c1-3-4-5-13-12(9-15)16-17-18(13)14-8-11(19(20)21)7-6-10(14)2/h6-8H,3-5,9,15H2,1-2H3
InChIKeyKTGRPUCFKRBRJB-UHFFFAOYSA-N
XLogP2.29
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.29
H-Bond Donors ≤ 51
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

5-butyl-1-(2-methyl-5-nitrophenyl)triazole-4-carbaldehyde
CID 82197695
5-ethyl-1-(2-methyl-5-nitrophenyl)triazol-4-amine
CID 79507650
[1-(2,5-dimethylphenyl)-5-propyltriazol-4-yl]methanamine
CID 82195870
[5-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine
CID 94938073
[5-butyl-1-(3-chloro-4-methylphenyl)triazol-4-yl]methanamine
CID 82198903
[4-[1-(2-methyl-5-nitrophenyl)tetrazol-5-yl]phenyl]methanamine
CID 94971674
(5-butyl-1-phenyltriazol-4-yl)methanamine
CID 82200262
1-(2-methyl-5-nitrophenyl)-5-propylpyrazole-3-carboxylic acid
CID 82361785
[5-butyl-1-(4-tert-butylphenyl)triazol-4-yl]methanamine
CID 82198141
5-butyl-1-(2,5-dimethylphenyl)triazole-4-carbaldehyde
CID 82195790
[3-methyl-1-(2-methyl-5-nitrophenyl)pyrazol-4-yl]methanamine
CID 84615052
[1-(2-methoxy-5-nitrophenyl)-5-(trifluoromethyl)triazol-4-yl]methanamine
CID 94937935

Frequently Asked Questions

What is the IUPAC name of [5-butyl-1-(2-methyl-5-nitrophenyl)triazol-4-yl]methanamine?
The IUPAC name of [5-butyl-1-(2-methyl-5-nitrophenyl)triazol-4-yl]methanamine (CID 82197730) is [5-butyl-1-(2-methyl-5-nitrophenyl)triazol-4-yl]methanamine.
What is the SMILES notation for [5-butyl-1-(2-methyl-5-nitrophenyl)triazol-4-yl]methanamine?
The canonical SMILES for [5-butyl-1-(2-methyl-5-nitrophenyl)triazol-4-yl]methanamine is CCCCc1c(CN)nnn1-c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of [5-butyl-1-(2-methyl-5-nitrophenyl)triazol-4-yl]methanamine?
The InChIKey is KTGRPUCFKRBRJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O2/c1-3-4-5-13-12(9-15)16-17-18(13)14-8-11(19(20)21)7-6-10(14)2/h6-8H,3-5,9,15H2,1-2H3.
What are the key properties of [5-butyl-1-(2-methyl-5-nitrophenyl)triazol-4-yl]methanamine?
[5-butyl-1-(2-methyl-5-nitrophenyl)triazol-4-yl]methanamine has a molecular weight of 289.34 g/mol, XLogP of 2.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-butyl-1-(2-methyl-5-nitrophenyl)triazol-4-yl]methanamine is sourced from PubChem (CID 82197730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).