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

C19H18Cl2N4 — CID 54581096

IUPAC3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]aniline
SMILESCn1c(-c2ccc(N)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C19H18Cl2N4/c1-25-17(15-8-7-14(22)11-16(15)21)23-24-18(25)19(9-2-10-19)12-3-5-13(20)6-4-12/h3-8,11H,2,9-10,22H2,1H3
InChIKeyDQXJSPWIZXASJC-UHFFFAOYSA-N
MW373.29 g/mol
LogP4.84
Rot. Bonds3

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

3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]aniline (PubChem CID 54581096) has the molecular formula C19H18Cl2N4 and a molecular weight of 373.29 g/mol. Its IUPAC name is 3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]aniline
PubChem CID54581096
Molecular FormulaC19H18Cl2N4
Molecular Weight373.29 g/mol
Exact Mass372.09
IUPAC Name3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]aniline
SMILESCn1c(-c2ccc(N)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1
InChIInChI=1S/C19H18Cl2N4/c1-25-17(15-8-7-14(22)11-16(15)21)23-24-18(25)19(9-2-10-19)12-3-5-13(20)6-4-12/h3-8,11H,2,9-10,22H2,1H3
InChIKeyDQXJSPWIZXASJC-UHFFFAOYSA-N
XLogP4.84
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-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

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]aniline (CID 54581096) is 3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]aniline is Cn1c(-c2ccc(N)cc2Cl)nnc1C1(c2ccc(Cl)cc2)CCC1.
What is the InChIKey of 3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]aniline?
The InChIKey is DQXJSPWIZXASJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18Cl2N4/c1-25-17(15-8-7-14(22)11-16(15)21)23-24-18(25)19(9-2-10-19)12-3-5-13(20)6-4-12/h3-8,11H,2,9-10,22H2,1H3.
What are the key properties of 3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]aniline?
3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]aniline has a molecular weight of 373.29 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[5-[1-(4-chlorophenyl)cyclobutyl]-4-methyl-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 54581096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).