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

C15H10Cl2F3N5OS — CID 77105005

IUPAC3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(S(=O)c3cccc(C(F)(F)F)c3)c(Cl)c2)n[nH]1
InChIInChI=1S/C15H10Cl2F3N5OS/c16-10-5-8(22-14-23-13(21)24-25-14)6-11(17)12(10)27(26)9-3-1-2-7(4-9)15(18,19)20/h1-6H,(H4,21,22,23,24,25)
InChIKeyDUYNNAPKZMXSRL-UHFFFAOYSA-N
MW436.25 g/mol
LogP4.62
Rot. Bonds4

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

3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 77105005) has the molecular formula C15H10Cl2F3N5OS and a molecular weight of 436.25 g/mol. Its IUPAC name is 3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID77105005
Molecular FormulaC15H10Cl2F3N5OS
Molecular Weight436.25 g/mol
Exact Mass434.99
IUPAC Name3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESNc1nc(Nc2cc(Cl)c(S(=O)c3cccc(C(F)(F)F)c3)c(Cl)c2)n[nH]1
InChIInChI=1S/C15H10Cl2F3N5OS/c16-10-5-8(22-14-23-13(21)24-25-14)6-11(17)12(10)27(26)9-3-1-2-7(4-9)15(18,19)20/h1-6H,(H4,21,22,23,24,25)
InChIKeyDUYNNAPKZMXSRL-UHFFFAOYSA-N
XLogP4.62
TPSA96.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.25
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-3,5-diamine (CID 77105005) is 3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-3,5-diamine is Nc1nc(Nc2cc(Cl)c(S(=O)c3cccc(C(F)(F)F)c3)c(Cl)c2)n[nH]1.
What is the InChIKey of 3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is DUYNNAPKZMXSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2F3N5OS/c16-10-5-8(22-14-23-13(21)24-25-14)6-11(17)12(10)27(26)9-3-1-2-7(4-9)15(18,19)20/h1-6H,(H4,21,22,23,24,25).
What are the key properties of 3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 436.25 g/mol, XLogP of 4.62, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3,5-dichloro-4-[3-(trifluoromethyl)phenyl]sulfinylphenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 77105005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).