4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]aniline

C15H12ClFN4 — CID 139653201

IUPAC4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]aniline
SMILESCn1nc(-c2c(F)cccc2Cl)nc1-c1ccc(N)cc1
InChIInChI=1S/C15H12ClFN4/c1-21-15(9-5-7-10(18)8-6-9)19-14(20-21)13-11(16)3-2-4-12(13)17/h2-8H,18H2,1H3
InChIKeyXYROYWVZDIVPGM-UHFFFAOYSA-N
MW302.74 g/mol
LogP3.52
Rot. Bonds2

About 4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]aniline

4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]aniline (PubChem CID 139653201) has the molecular formula C15H12ClFN4 and a molecular weight of 302.74 g/mol. Its IUPAC name is 4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]aniline
PubChem CID139653201
Molecular FormulaC15H12ClFN4
Molecular Weight302.74 g/mol
Exact Mass302.07
IUPAC Name4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]aniline
SMILESCn1nc(-c2c(F)cccc2Cl)nc1-c1ccc(N)cc1
InChIInChI=1S/C15H12ClFN4/c1-21-15(9-5-7-10(18)8-6-9)19-14(20-21)13-11(16)3-2-4-12(13)17/h2-8H,18H2,1H3
InChIKeyXYROYWVZDIVPGM-UHFFFAOYSA-N
XLogP3.52
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.74
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]aniline (CID 139653201) is 4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]aniline is Cn1nc(-c2c(F)cccc2Cl)nc1-c1ccc(N)cc1.
What is the InChIKey of 4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]aniline?
The InChIKey is XYROYWVZDIVPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4/c1-21-15(9-5-7-10(18)8-6-9)19-14(20-21)13-11(16)3-2-4-12(13)17/h2-8H,18H2,1H3.
What are the key properties of 4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]aniline?
4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]aniline has a molecular weight of 302.74 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 139653201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).