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

C15H11ClF2N4 — CID 82568742

IUPAC2-chloro-5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1cc(-c2n[nH]c(Cc3ccc(F)c(F)c3)n2)ccc1Cl
InChIInChI=1S/C15H11ClF2N4/c16-10-3-2-9(7-13(10)19)15-20-14(21-22-15)6-8-1-4-11(17)12(18)5-8/h1-5,7H,6,19H2,(H,20,21,22)
InChIKeyUXNLGNFSJVFTRQ-UHFFFAOYSA-N
MW320.73 g/mol
LogP3.58
Rot. Bonds3

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

2-chloro-5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 82568742) has the molecular formula C15H11ClF2N4 and a molecular weight of 320.73 g/mol. Its IUPAC name is 2-chloro-5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name2-chloro-5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
PubChem CID82568742
Molecular FormulaC15H11ClF2N4
Molecular Weight320.73 g/mol
Exact Mass320.06
IUPAC Name2-chloro-5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1cc(-c2n[nH]c(Cc3ccc(F)c(F)c3)n2)ccc1Cl
InChIInChI=1S/C15H11ClF2N4/c16-10-3-2-9(7-13(10)19)15-20-14(21-22-15)6-8-1-4-11(17)12(18)5-8/h1-5,7H,6,19H2,(H,20,21,22)
InChIKeyUXNLGNFSJVFTRQ-UHFFFAOYSA-N
XLogP3.58
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.73
LogP ≤ 53.58
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-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 2-chloro-5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline (CID 82568742) is 2-chloro-5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 2-chloro-5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 2-chloro-5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline is Nc1cc(-c2n[nH]c(Cc3ccc(F)c(F)c3)n2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is UXNLGNFSJVFTRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF2N4/c16-10-3-2-9(7-13(10)19)15-20-14(21-22-15)6-8-1-4-11(17)12(18)5-8/h1-5,7H,6,19H2,(H,20,21,22).
What are the key properties of 2-chloro-5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
2-chloro-5-[5-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 320.73 g/mol, XLogP of 3.58, 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-[(3,4-difluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 82568742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).