[5-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine

C13H16ClN5O2 — CID 94938073

IUPAC[5-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine
SMILESCCCCc1c(CN)nnn1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16ClN5O2/c1-2-3-4-12-11(8-15)16-17-18(12)9-5-6-10(14)13(7-9)19(20)21/h5-7H,2-4,8,15H2,1H3
InChIKeyNSUGOYHSAVCYSX-UHFFFAOYSA-N
MW309.76 g/mol
LogP2.63
Rot. Bonds6

About [5-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine

[5-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine (PubChem CID 94938073) has the molecular formula C13H16ClN5O2 and a molecular weight of 309.76 g/mol. Its IUPAC name is [5-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine.

Molecular Properties

Compound Name[5-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine
PubChem CID94938073
Molecular FormulaC13H16ClN5O2
Molecular Weight309.76 g/mol
Exact Mass309.10
IUPAC Name[5-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine
SMILESCCCCc1c(CN)nnn1-c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C13H16ClN5O2/c1-2-3-4-12-11(8-15)16-17-18(12)9-5-6-10(14)13(7-9)19(20)21/h5-7H,2-4,8,15H2,1H3
InChIKeyNSUGOYHSAVCYSX-UHFFFAOYSA-N
XLogP2.63
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.76
LogP ≤ 52.63
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'}

Analyze [5-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[5-butyl-1-(3-chloro-4-methylphenyl)triazol-4-yl]methanamine
CID 82198903
[5-tert-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine
CID 94938077
[1-(4-chloro-3-nitrophenyl)-5-cyclopropyltriazol-4-yl]methanamine
CID 82197772
1-(4-chloro-3-nitrophenyl)-5-propyltriazole-4-carbaldehyde
CID 82197757
[5-butyl-1-(2-methyl-5-nitrophenyl)triazol-4-yl]methanamine
CID 82197730
(5-butyl-1-phenyltriazol-4-yl)methanamine
CID 82200262
[5-butyl-1-(4-tert-butylphenyl)triazol-4-yl]methanamine
CID 82198141
5-[4-(aminomethyl)-5-butyltriazol-1-yl]-2-hydroxybenzoic acid
CID 82199292
[1-(3-bromophenyl)-5-butyltriazol-4-yl]methanamine
CID 94937588
1-(3-chloro-4-nitrophenyl)-5-propyltriazol-4-amine
CID 82866156
[5-butyl-1-(4-methoxyphenyl)triazol-4-yl]methanamine
CID 82196254
[1-(4-methoxy-3-nitrophenyl)-5-(2-methylpropyl)triazol-4-yl]methanamine
CID 82197419

Frequently Asked Questions

What is the IUPAC name of [5-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine?
The IUPAC name of [5-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine (CID 94938073) is [5-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine.
What is the SMILES notation for [5-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine?
The canonical SMILES for [5-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine is CCCCc1c(CN)nnn1-c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [5-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine?
The InChIKey is NSUGOYHSAVCYSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O2/c1-2-3-4-12-11(8-15)16-17-18(12)9-5-6-10(14)13(7-9)19(20)21/h5-7H,2-4,8,15H2,1H3.
What are the key properties of [5-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine?
[5-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine has a molecular weight of 309.76 g/mol, XLogP of 2.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-butyl-1-(4-chloro-3-nitrophenyl)triazol-4-yl]methanamine is sourced from PubChem (CID 94938073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).