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

C15H11Cl2FN4 — CID 82568728

IUPAC2-chloro-5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1cc(-c2n[nH]c(Cc3c(F)cccc3Cl)n2)ccc1Cl
InChIInChI=1S/C15H11Cl2FN4/c16-10-2-1-3-12(18)9(10)7-14-20-15(22-21-14)8-4-5-11(17)13(19)6-8/h1-6H,7,19H2,(H,20,21,22)
InChIKeyXNACPQYPTVCBSZ-UHFFFAOYSA-N
MW337.19 g/mol
LogP4.09
Rot. Bonds3

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

2-chloro-5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 82568728) has the molecular formula C15H11Cl2FN4 and a molecular weight of 337.19 g/mol. Its IUPAC name is 2-chloro-5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name2-chloro-5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
PubChem CID82568728
Molecular FormulaC15H11Cl2FN4
Molecular Weight337.19 g/mol
Exact Mass336.03
IUPAC Name2-chloro-5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1cc(-c2n[nH]c(Cc3c(F)cccc3Cl)n2)ccc1Cl
InChIInChI=1S/C15H11Cl2FN4/c16-10-2-1-3-12(18)9(10)7-14-20-15(22-21-14)8-4-5-11(17)13(19)6-8/h1-6H,7,19H2,(H,20,21,22)
InChIKeyXNACPQYPTVCBSZ-UHFFFAOYSA-N
XLogP4.09
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.19
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 2-chloro-5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline (CID 82568728) is 2-chloro-5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 2-chloro-5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 2-chloro-5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline is Nc1cc(-c2n[nH]c(Cc3c(F)cccc3Cl)n2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is XNACPQYPTVCBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11Cl2FN4/c16-10-2-1-3-12(18)9(10)7-14-20-15(22-21-14)8-4-5-11(17)13(19)6-8/h1-6H,7,19H2,(H,20,21,22).
What are the key properties of 2-chloro-5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
2-chloro-5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 337.19 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[5-[(2-chloro-6-fluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 82568728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).