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

C16H12Cl2F3N5O2S — CID 85469774

IUPAC3-N-[3,5-dichloro-4-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCS(=O)(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1C(F)(F)F
InChIInChI=1S/C16H12Cl2F3N5O2S/c1-29(27,28)12-3-2-7(4-9(12)16(19,20)21)13-10(17)5-8(6-11(13)18)23-15-24-14(22)25-26-15/h2-6H,1H3,(H4,22,23,24,25,26)
InChIKeyZNSNELVWZNMPIM-UHFFFAOYSA-N
MW466.27 g/mol
LogP4.53
Rot. Bonds4

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

3-N-[3,5-dichloro-4-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine (PubChem CID 85469774) has the molecular formula C16H12Cl2F3N5O2S and a molecular weight of 466.27 g/mol. Its IUPAC name is 3-N-[3,5-dichloro-4-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-N-[3,5-dichloro-4-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
PubChem CID85469774
Molecular FormulaC16H12Cl2F3N5O2S
Molecular Weight466.27 g/mol
Exact Mass465.00
IUPAC Name3-N-[3,5-dichloro-4-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine
SMILESCS(=O)(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1C(F)(F)F
InChIInChI=1S/C16H12Cl2F3N5O2S/c1-29(27,28)12-3-2-7(4-9(12)16(19,20)21)13-10(17)5-8(6-11(13)18)23-15-24-14(22)25-26-15/h2-6H,1H3,(H4,22,23,24,25,26)
InChIKeyZNSNELVWZNMPIM-UHFFFAOYSA-N
XLogP4.53
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.27
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-N-[3,5-dichloro-4-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-N-[3,5-dichloro-4-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine (CID 85469774) is 3-N-[3,5-dichloro-4-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-N-[3,5-dichloro-4-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-N-[3,5-dichloro-4-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine is CS(=O)(=O)c1ccc(-c2c(Cl)cc(Nc3n[nH]c(N)n3)cc2Cl)cc1C(F)(F)F.
What is the InChIKey of 3-N-[3,5-dichloro-4-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
The InChIKey is ZNSNELVWZNMPIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12Cl2F3N5O2S/c1-29(27,28)12-3-2-7(4-9(12)16(19,20)21)13-10(17)5-8(6-11(13)18)23-15-24-14(22)25-26-15/h2-6H,1H3,(H4,22,23,24,25,26).
What are the key properties of 3-N-[3,5-dichloro-4-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine?
3-N-[3,5-dichloro-4-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine has a molecular weight of 466.27 g/mol, XLogP of 4.53, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[3,5-dichloro-4-[4-methylsulfonyl-3-(trifluoromethyl)phenyl]phenyl]-1H-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 85469774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).