2-(2-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine

C14H18ClFN4 — CID 100707472

IUPAC2-(2-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine
SMILESCc1nnc(CN(C)CCc2ccc(F)cc2Cl)n1C
InChIInChI=1S/C14H18ClFN4/c1-10-17-18-14(20(10)3)9-19(2)7-6-11-4-5-12(16)8-13(11)15/h4-5,8H,6-7,9H2,1-3H3
InChIKeyQRERKATXTXSNHT-UHFFFAOYSA-N
MW296.78 g/mol
LogP2.59
Rot. Bonds5

About 2-(2-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine

2-(2-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine (PubChem CID 100707472) has the molecular formula C14H18ClFN4 and a molecular weight of 296.78 g/mol. Its IUPAC name is 2-(2-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine.

Molecular Properties

Compound Name2-(2-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine
PubChem CID100707472
Molecular FormulaC14H18ClFN4
Molecular Weight296.78 g/mol
Exact Mass296.12
IUPAC Name2-(2-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine
SMILESCc1nnc(CN(C)CCc2ccc(F)cc2Cl)n1C
InChIInChI=1S/C14H18ClFN4/c1-10-17-18-14(20(10)3)9-19(2)7-6-11-4-5-12(16)8-13(11)15/h4-5,8H,6-7,9H2,1-3H3
InChIKeyQRERKATXTXSNHT-UHFFFAOYSA-N
XLogP2.59
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.78
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(2-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine 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 2-(2-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine?
The IUPAC name of 2-(2-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine (CID 100707472) is 2-(2-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine.
What is the SMILES notation for 2-(2-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine?
The canonical SMILES for 2-(2-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine is Cc1nnc(CN(C)CCc2ccc(F)cc2Cl)n1C.
What is the InChIKey of 2-(2-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine?
The InChIKey is QRERKATXTXSNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClFN4/c1-10-17-18-14(20(10)3)9-19(2)7-6-11-4-5-12(16)8-13(11)15/h4-5,8H,6-7,9H2,1-3H3.
What are the key properties of 2-(2-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine?
2-(2-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine has a molecular weight of 296.78 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-fluorophenyl)-N-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-N-methylethanamine is sourced from PubChem (CID 100707472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).