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

C16H12ClF3N4 — CID 82568754

IUPAC2-chloro-5-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1cc(-c2n[nH]c(Cc3ccc(C(F)(F)F)cc3)n2)ccc1Cl
InChIInChI=1S/C16H12ClF3N4/c17-12-6-3-10(8-13(12)21)15-22-14(23-24-15)7-9-1-4-11(5-2-9)16(18,19)20/h1-6,8H,7,21H2,(H,22,23,24)
InChIKeyRDWULJCXQKRMQE-UHFFFAOYSA-N
MW352.75 g/mol
LogP4.32
Rot. Bonds3

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

2-chloro-5-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 82568754) has the molecular formula C16H12ClF3N4 and a molecular weight of 352.75 g/mol. Its IUPAC name is 2-chloro-5-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name2-chloro-5-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline
PubChem CID82568754
Molecular FormulaC16H12ClF3N4
Molecular Weight352.75 g/mol
Exact Mass352.07
IUPAC Name2-chloro-5-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1cc(-c2n[nH]c(Cc3ccc(C(F)(F)F)cc3)n2)ccc1Cl
InChIInChI=1S/C16H12ClF3N4/c17-12-6-3-10(8-13(12)21)15-22-14(23-24-15)7-9-1-4-11(5-2-9)16(18,19)20/h1-6,8H,7,21H2,(H,22,23,24)
InChIKeyRDWULJCXQKRMQE-UHFFFAOYSA-N
XLogP4.32
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.75
LogP ≤ 54.32
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-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 2-chloro-5-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline (CID 82568754) is 2-chloro-5-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 2-chloro-5-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 2-chloro-5-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline is Nc1cc(-c2n[nH]c(Cc3ccc(C(F)(F)F)cc3)n2)ccc1Cl.
What is the InChIKey of 2-chloro-5-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is RDWULJCXQKRMQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClF3N4/c17-12-6-3-10(8-13(12)21)15-22-14(23-24-15)7-9-1-4-11(5-2-9)16(18,19)20/h1-6,8H,7,21H2,(H,22,23,24).
What are the key properties of 2-chloro-5-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline?
2-chloro-5-[5-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 352.75 g/mol, XLogP of 4.32, 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-[[4-(trifluoromethyl)phenyl]methyl]-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 82568754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).