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

C15H11ClF3N5 — CID 118625337

IUPAC3-N-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccccc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C15H11ClF3N5/c16-11-7-9(21-14-22-13(20)23-24-14)6-10(15(17,18)19)12(11)8-4-2-1-3-5-8/h1-7H,(H4,20,21,22,23,24)
InChIKeyPPAAPDPTAQDKEY-UHFFFAOYSA-N
MW353.74 g/mol
LogP4.47
Rot. Bonds3

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

3-N-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 118625337) has the molecular formula C15H11ClF3N5 and a molecular weight of 353.74 g/mol. Its IUPAC name is 3-N-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID118625337
Molecular FormulaC15H11ClF3N5
Molecular Weight353.74 g/mol
Exact Mass353.07
IUPAC Name3-N-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccccc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C15H11ClF3N5/c16-11-7-9(21-14-22-13(20)23-24-14)6-10(15(17,18)19)12(11)8-4-2-1-3-5-8/h1-7H,(H4,20,21,22,23,24)
InChIKeyPPAAPDPTAQDKEY-UHFFFAOYSA-N
XLogP4.47
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.74
LogP ≤ 54.47
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-phenyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 118625337) is 3-N-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(Cl)c(-c3ccccc3)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 3-N-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is PPAAPDPTAQDKEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3N5/c16-11-7-9(21-14-22-13(20)23-24-14)6-10(15(17,18)19)12(11)8-4-2-1-3-5-8/h1-7H,(H4,20,21,22,23,24).
What are the key properties of 3-N-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-chloro-4-phenyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 353.74 g/mol, XLogP of 4.47, 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-phenyl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 118625337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).