5-benzylsulfanyl-2-(2-chloro-4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine

C15H12ClFN4O2S2 — CID 146020370

IUPAC5-benzylsulfanyl-2-(2-chloro-4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine
SMILESNc1nc(SCc2ccccc2)nn1S(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C15H12ClFN4O2S2/c16-12-8-11(17)6-7-13(12)25(22,23)21-14(18)19-15(20-21)24-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,18,19,20)
InChIKeyXBTHOQRPCQPTCZ-UHFFFAOYSA-N
MW398.87 g/mol
LogP3.18
Rot. Bonds5

About 5-benzylsulfanyl-2-(2-chloro-4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine

5-benzylsulfanyl-2-(2-chloro-4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine (PubChem CID 146020370) has the molecular formula C15H12ClFN4O2S2 and a molecular weight of 398.87 g/mol. Its IUPAC name is 5-benzylsulfanyl-2-(2-chloro-4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-benzylsulfanyl-2-(2-chloro-4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine
PubChem CID146020370
Molecular FormulaC15H12ClFN4O2S2
Molecular Weight398.87 g/mol
Exact Mass398.01
IUPAC Name5-benzylsulfanyl-2-(2-chloro-4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine
SMILESNc1nc(SCc2ccccc2)nn1S(=O)(=O)c1ccc(F)cc1Cl
InChIInChI=1S/C15H12ClFN4O2S2/c16-12-8-11(17)6-7-13(12)25(22,23)21-14(18)19-15(20-21)24-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,18,19,20)
InChIKeyXBTHOQRPCQPTCZ-UHFFFAOYSA-N
XLogP3.18
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.87
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

CID 2815550
CID 2815550
CID 2815549
CID 2815549
CID 146020314
CID 146020314
CID 146020316
CID 146020316
CID 146020323
CID 146020323
CID 146020359
CID 146020359
CID 146020282
CID 146020282
CID 146020283
CID 146020283
CID 146020286
CID 146020286
CID 146020289
CID 146020289
CID 146020293
CID 146020293
CID 146020295
CID 146020295

Frequently Asked Questions

What is the IUPAC name of 5-benzylsulfanyl-2-(2-chloro-4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-benzylsulfanyl-2-(2-chloro-4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine (CID 146020370) is 5-benzylsulfanyl-2-(2-chloro-4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-benzylsulfanyl-2-(2-chloro-4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-benzylsulfanyl-2-(2-chloro-4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine is Nc1nc(SCc2ccccc2)nn1S(=O)(=O)c1ccc(F)cc1Cl.
What is the InChIKey of 5-benzylsulfanyl-2-(2-chloro-4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine?
The InChIKey is XBTHOQRPCQPTCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4O2S2/c16-12-8-11(17)6-7-13(12)25(22,23)21-14(18)19-15(20-21)24-9-10-4-2-1-3-5-10/h1-8H,9H2,(H2,18,19,20).
What are the key properties of 5-benzylsulfanyl-2-(2-chloro-4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine?
5-benzylsulfanyl-2-(2-chloro-4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine has a molecular weight of 398.87 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylsulfanyl-2-(2-chloro-4-fluorophenyl)sulfonyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 146020370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).