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

C15H10ClF4N5 — CID 141413826

IUPAC3-N-[3-chloro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(F)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C15H10ClF4N5/c16-11-6-9(22-14-23-13(21)24-25-14)5-10(15(18,19)20)12(11)7-1-3-8(17)4-2-7/h1-6H,(H4,21,22,23,24,25)
InChIKeyCMAAKOBPSJXULY-UHFFFAOYSA-N
MW371.73 g/mol
LogP4.61
Rot. Bonds3

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

3-N-[3-chloro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 141413826) has the molecular formula C15H10ClF4N5 and a molecular weight of 371.73 g/mol. Its IUPAC name is 3-N-[3-chloro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-chloro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID141413826
Molecular FormulaC15H10ClF4N5
Molecular Weight371.73 g/mol
Exact Mass371.06
IUPAC Name3-N-[3-chloro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccc(F)cc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C15H10ClF4N5/c16-11-6-9(22-14-23-13(21)24-25-14)5-10(15(18,19)20)12(11)7-1-3-8(17)4-2-7/h1-6H,(H4,21,22,23,24,25)
InChIKeyCMAAKOBPSJXULY-UHFFFAOYSA-N
XLogP4.61
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.73
LogP ≤ 54.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-chloro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-chloro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 141413826) is 3-N-[3-chloro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-chloro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-chloro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(Cl)c(-c3ccc(F)cc3)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 3-N-[3-chloro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is CMAAKOBPSJXULY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClF4N5/c16-11-6-9(22-14-23-13(21)24-25-14)5-10(15(18,19)20)12(11)7-1-3-8(17)4-2-7/h1-6H,(H4,21,22,23,24,25).
What are the key properties of 3-N-[3-chloro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-chloro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 371.73 g/mol, XLogP of 4.61, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-chloro-4-(4-fluorophenyl)-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 141413826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).