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

C14H10ClF3N6 — CID 141410982

IUPAC3-N-[3-chloro-4-pyridin-4-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccncc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C14H10ClF3N6/c15-10-6-8(21-13-22-12(19)23-24-13)5-9(14(16,17)18)11(10)7-1-3-20-4-2-7/h1-6H,(H4,19,21,22,23,24)
InChIKeyNZQUIIQHORNMOW-UHFFFAOYSA-N
MW354.72 g/mol
LogP3.86
Rot. Bonds3

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

3-N-[3-chloro-4-pyridin-4-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 141410982) has the molecular formula C14H10ClF3N6 and a molecular weight of 354.72 g/mol. Its IUPAC name is 3-N-[3-chloro-4-pyridin-4-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3-chloro-4-pyridin-4-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID141410982
Molecular FormulaC14H10ClF3N6
Molecular Weight354.72 g/mol
Exact Mass354.06
IUPAC Name3-N-[3-chloro-4-pyridin-4-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(-c3ccncc3)c(C(F)(F)F)c2)n[nH]1
InChIInChI=1S/C14H10ClF3N6/c15-10-6-8(21-13-22-12(19)23-24-13)5-9(14(16,17)18)11(10)7-1-3-20-4-2-7/h1-6H,(H4,19,21,22,23,24)
InChIKeyNZQUIIQHORNMOW-UHFFFAOYSA-N
XLogP3.86
TPSA92.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.72
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3-chloro-4-pyridin-4-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3-chloro-4-pyridin-4-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 141410982) is 3-N-[3-chloro-4-pyridin-4-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3-chloro-4-pyridin-4-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3-chloro-4-pyridin-4-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(Cl)c(-c3ccncc3)c(C(F)(F)F)c2)n[nH]1.
What is the InChIKey of 3-N-[3-chloro-4-pyridin-4-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is NZQUIIQHORNMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N6/c15-10-6-8(21-13-22-12(19)23-24-13)5-9(14(16,17)18)11(10)7-1-3-20-4-2-7/h1-6H,(H4,19,21,22,23,24).
What are the key properties of 3-N-[3-chloro-4-pyridin-4-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3-chloro-4-pyridin-4-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 354.72 g/mol, XLogP of 3.86, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3-chloro-4-pyridin-4-yl-5-(trifluoromethyl)phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 141410982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).