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

C15H11Cl2FN4 — CID 139684233

IUPAC3-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]aniline
SMILESCn1nc(-c2c(F)cccc2Cl)nc1-c1ccc(N)cc1Cl
InChIInChI=1S/C15H11Cl2FN4/c1-22-15(9-6-5-8(19)7-11(9)17)20-14(21-22)13-10(16)3-2-4-12(13)18/h2-7H,19H2,1H3
InChIKeyPTRYXMGTWVPUDQ-UHFFFAOYSA-N
MW337.19 g/mol
LogP4.18
Rot. Bonds2

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

3-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]aniline (PubChem CID 139684233) has the molecular formula C15H11Cl2FN4 and a molecular weight of 337.19 g/mol. Its IUPAC name is 3-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name3-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]aniline
PubChem CID139684233
Molecular FormulaC15H11Cl2FN4
Molecular Weight337.19 g/mol
Exact Mass336.03
IUPAC Name3-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]aniline
SMILESCn1nc(-c2c(F)cccc2Cl)nc1-c1ccc(N)cc1Cl
InChIInChI=1S/C15H11Cl2FN4/c1-22-15(9-6-5-8(19)7-11(9)17)20-14(21-22)13-10(16)3-2-4-12(13)18/h2-7H,19H2,1H3
InChIKeyPTRYXMGTWVPUDQ-UHFFFAOYSA-N
XLogP4.18
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 54.18
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 3-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 3-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]aniline (CID 139684233) is 3-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 3-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 3-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]aniline is Cn1nc(-c2c(F)cccc2Cl)nc1-c1ccc(N)cc1Cl.
What is the InChIKey of 3-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]aniline?
The InChIKey is PTRYXMGTWVPUDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2FN4/c1-22-15(9-6-5-8(19)7-11(9)17)20-14(21-22)13-10(16)3-2-4-12(13)18/h2-7H,19H2,1H3.
What are the key properties of 3-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]aniline?
3-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]aniline has a molecular weight of 337.19 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[5-(2-chloro-6-fluorophenyl)-2-methyl-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 139684233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).