5-chloro-N-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline

C12H14ClFN4 — CID 71880728

IUPAC5-chloro-N-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline
SMILESCCc1nnc(CNc2cc(Cl)ccc2F)n1C
InChIInChI=1S/C12H14ClFN4/c1-3-11-16-17-12(18(11)2)7-15-10-6-8(13)4-5-9(10)14/h4-6,15H,3,7H2,1-2H3
InChIKeyJHJOFLZXTLYMEO-UHFFFAOYSA-N
MW268.72 g/mol
LogP2.78
Rot. Bonds4

About 5-chloro-N-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline

5-chloro-N-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline (PubChem CID 71880728) has the molecular formula C12H14ClFN4 and a molecular weight of 268.72 g/mol. Its IUPAC name is 5-chloro-N-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline.

Molecular Properties

Compound Name5-chloro-N-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline
PubChem CID71880728
Molecular FormulaC12H14ClFN4
Molecular Weight268.72 g/mol
Exact Mass268.09
IUPAC Name5-chloro-N-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline
SMILESCCc1nnc(CNc2cc(Cl)ccc2F)n1C
InChIInChI=1S/C12H14ClFN4/c1-3-11-16-17-12(18(11)2)7-15-10-6-8(13)4-5-9(10)14/h4-6,15H,3,7H2,1-2H3
InChIKeyJHJOFLZXTLYMEO-UHFFFAOYSA-N
XLogP2.78
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 5-chloro-N-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline 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 5-chloro-N-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline?
The IUPAC name of 5-chloro-N-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline (CID 71880728) is 5-chloro-N-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline.
What is the SMILES notation for 5-chloro-N-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline?
The canonical SMILES for 5-chloro-N-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline is CCc1nnc(CNc2cc(Cl)ccc2F)n1C.
What is the InChIKey of 5-chloro-N-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline?
The InChIKey is JHJOFLZXTLYMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClFN4/c1-3-11-16-17-12(18(11)2)7-15-10-6-8(13)4-5-9(10)14/h4-6,15H,3,7H2,1-2H3.
What are the key properties of 5-chloro-N-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline?
5-chloro-N-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline has a molecular weight of 268.72 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-2-fluoroaniline is sourced from PubChem (CID 71880728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).