2-chloro-5-methoxy-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline

C14H19ClN4O — CID 62721657

IUPAC2-chloro-5-methoxy-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline
SMILESCOc1cc(N)c(Cl)cc1-c1nc(CC(C)C)nn1C
InChIInChI=1S/C14H19ClN4O/c1-8(2)5-13-17-14(19(3)18-13)9-6-10(15)11(16)7-12(9)20-4/h6-8H,5,16H2,1-4H3
InChIKeySMXMGQQAYRKHQM-UHFFFAOYSA-N
MW294.79 g/mol
LogP2.92
Rot. Bonds4

About 2-chloro-5-methoxy-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline

2-chloro-5-methoxy-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline (PubChem CID 62721657) has the molecular formula C14H19ClN4O and a molecular weight of 294.79 g/mol. Its IUPAC name is 2-chloro-5-methoxy-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name2-chloro-5-methoxy-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline
PubChem CID62721657
Molecular FormulaC14H19ClN4O
Molecular Weight294.79 g/mol
Exact Mass294.12
IUPAC Name2-chloro-5-methoxy-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline
SMILESCOc1cc(N)c(Cl)cc1-c1nc(CC(C)C)nn1C
InChIInChI=1S/C14H19ClN4O/c1-8(2)5-13-17-14(19(3)18-13)9-6-10(15)11(16)7-12(9)20-4/h6-8H,5,16H2,1-4H3
InChIKeySMXMGQQAYRKHQM-UHFFFAOYSA-N
XLogP2.92
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.79
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-chloro-5-methoxy-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline 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

2-bromo-6-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline
CID 63113377
[5-(2-chloro-4-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82481633
4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-nitroaniline
CID 62722151
2-chloro-5-methoxy-4-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 61412241
[5-(2-methoxyphenyl)-1-methyl-1,2,4-triazol-3-yl]methanamine
CID 82472126
4-methyl-5-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]-1,3-thiazol-2-amine
CID 55116338
4-(2,5-dimethyl-1,2,4-triazol-3-yl)-3-methoxyaniline
CID 82472146
2-chloro-4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]-5-methoxyaniline
CID 106814688
4-(4-amino-2-chloro-5-methoxyphenyl)-5-chloro-2-methoxyaniline;4-(4-amino-2,5-dichlorophenyl)-2,5-dichloroaniline
CID 118162049
3-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-2-methoxyaniline
CID 166843859
N-[3-[5-(aminomethyl)-2-methyl-1,2,4-triazol-3-yl]-4-methoxyphenyl]acetamide
CID 98019158
2-chloro-5-methoxy-4-[5-(2-methoxyethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82568910

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methoxy-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 2-chloro-5-methoxy-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline (CID 62721657) is 2-chloro-5-methoxy-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 2-chloro-5-methoxy-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 2-chloro-5-methoxy-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline is COc1cc(N)c(Cl)cc1-c1nc(CC(C)C)nn1C.
What is the InChIKey of 2-chloro-5-methoxy-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline?
The InChIKey is SMXMGQQAYRKHQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O/c1-8(2)5-13-17-14(19(3)18-13)9-6-10(15)11(16)7-12(9)20-4/h6-8H,5,16H2,1-4H3.
What are the key properties of 2-chloro-5-methoxy-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline?
2-chloro-5-methoxy-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline has a molecular weight of 294.79 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methoxy-4-[2-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 62721657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).