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

C15H10ClF3N4 — CID 82568745

IUPAC2-chloro-5-[5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1cc(-c2n[nH]c(Cc3ccc(F)c(F)c3F)n2)ccc1Cl
InChIInChI=1S/C15H10ClF3N4/c16-9-3-1-8(5-11(9)20)15-21-12(22-23-15)6-7-2-4-10(17)14(19)13(7)18/h1-5H,6,20H2,(H,21,22,23)
InChIKeyNHUWXSOCMLXXCH-UHFFFAOYSA-N
MW338.72 g/mol
LogP3.72
Rot. Bonds3

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

2-chloro-5-[5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 82568745) has the molecular formula C15H10ClF3N4 and a molecular weight of 338.72 g/mol. Its IUPAC name is 2-chloro-5-[5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name2-chloro-5-[5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
PubChem CID82568745
Molecular FormulaC15H10ClF3N4
Molecular Weight338.72 g/mol
Exact Mass338.05
IUPAC Name2-chloro-5-[5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1cc(-c2n[nH]c(Cc3ccc(F)c(F)c3F)n2)ccc1Cl
InChIInChI=1S/C15H10ClF3N4/c16-9-3-1-8(5-11(9)20)15-21-12(22-23-15)6-7-2-4-10(17)14(19)13(7)18/h1-5H,6,20H2,(H,21,22,23)
InChIKeyNHUWXSOCMLXXCH-UHFFFAOYSA-N
XLogP3.72
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.72
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 2-chloro-5-[5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline (CID 82568745) is 2-chloro-5-[5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 2-chloro-5-[5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 2-chloro-5-[5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline is Nc1cc(-c2n[nH]c(Cc3ccc(F)c(F)c3F)n2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is NHUWXSOCMLXXCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF3N4/c16-9-3-1-8(5-11(9)20)15-21-12(22-23-15)6-7-2-4-10(17)14(19)13(7)18/h1-5H,6,20H2,(H,21,22,23).
What are the key properties of 2-chloro-5-[5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline?
2-chloro-5-[5-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 338.72 g/mol, XLogP of 3.72, 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-[(2,3,4-trifluorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 82568745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).