1-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine

C15H11ClF3N5 — CID 118625002

IUPAC1-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2cc(Cl)c(-c3ccccc3)c(C(F)(F)F)c2)n1
InChIInChI=1S/C15H11ClF3N5/c16-11-7-9(24-14(21)22-13(20)23-24)6-10(15(17,18)19)12(11)8-4-2-1-3-5-8/h1-7H,(H4,20,21,22,23)
InChIKeyGCMZNGFPLZANCT-UHFFFAOYSA-N
MW353.74 g/mol
LogP3.77
Rot. Bonds2

About 1-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine

1-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine (PubChem CID 118625002) has the molecular formula C15H11ClF3N5 and a molecular weight of 353.74 g/mol. Its IUPAC name is 1-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name1-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine
PubChem CID118625002
Molecular FormulaC15H11ClF3N5
Molecular Weight353.74 g/mol
Exact Mass353.07
IUPAC Name1-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine
SMILESNc1nc(N)n(-c2cc(Cl)c(-c3ccccc3)c(C(F)(F)F)c2)n1
InChIInChI=1S/C15H11ClF3N5/c16-11-7-9(24-14(21)22-13(20)23-24)6-10(15(17,18)19)12(11)8-4-2-1-3-5-8/h1-7H,(H4,20,21,22,23)
InChIKeyGCMZNGFPLZANCT-UHFFFAOYSA-N
XLogP3.77
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.74
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine?
The IUPAC name of 1-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine (CID 118625002) is 1-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 1-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 1-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine is Nc1nc(N)n(-c2cc(Cl)c(-c3ccccc3)c(C(F)(F)F)c2)n1.
What is the InChIKey of 1-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine?
The InChIKey is GCMZNGFPLZANCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N5/c16-11-7-9(24-14(21)22-13(20)23-24)6-10(15(17,18)19)12(11)8-4-2-1-3-5-8/h1-7H,(H4,20,21,22,23).
What are the key properties of 1-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine?
1-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine has a molecular weight of 353.74 g/mol, XLogP of 3.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118625002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).