2-(benzenesulfonyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine

C16H13F3N4O2S2 — CID 10273211

IUPAC2-(benzenesulfonyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine
SMILESNc1nc(SCc2ccc(C(F)(F)F)cc2)nn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13F3N4O2S2/c17-16(18,19)12-8-6-11(7-9-12)10-26-15-21-14(20)23(22-15)27(24,25)13-4-2-1-3-5-13/h1-9H,10H2,(H2,20,21,22)
InChIKeyBJCBSLBHTADPLO-UHFFFAOYSA-N
MW414.43 g/mol
LogP3.41
Rot. Bonds5

About 2-(benzenesulfonyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine

2-(benzenesulfonyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine (PubChem CID 10273211) has the molecular formula C16H13F3N4O2S2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name2-(benzenesulfonyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine
PubChem CID10273211
Molecular FormulaC16H13F3N4O2S2
Molecular Weight414.43 g/mol
Exact Mass414.04
IUPAC Name2-(benzenesulfonyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine
SMILESNc1nc(SCc2ccc(C(F)(F)F)cc2)nn1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H13F3N4O2S2/c17-16(18,19)12-8-6-11(7-9-12)10-26-15-21-14(20)23(22-15)27(24,25)13-4-2-1-3-5-13/h1-9H,10H2,(H2,20,21,22)
InChIKeyBJCBSLBHTADPLO-UHFFFAOYSA-N
XLogP3.41
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine?
The IUPAC name of 2-(benzenesulfonyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine (CID 10273211) is 2-(benzenesulfonyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine.
What is the SMILES notation for 2-(benzenesulfonyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine?
The canonical SMILES for 2-(benzenesulfonyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine is Nc1nc(SCc2ccc(C(F)(F)F)cc2)nn1S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine?
The InChIKey is BJCBSLBHTADPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N4O2S2/c17-16(18,19)12-8-6-11(7-9-12)10-26-15-21-14(20)23(22-15)27(24,25)13-4-2-1-3-5-13/h1-9H,10H2,(H2,20,21,22).
What are the key properties of 2-(benzenesulfonyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine?
2-(benzenesulfonyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine has a molecular weight of 414.43 g/mol, XLogP of 3.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-3-amine is sourced from PubChem (CID 10273211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).