5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine

C12H11ClFN7S — CID 75454002

IUPAC5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCc1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C12H11ClFN7S/c1-20-11(15)17-18-12(20)22-6-7-5-21(19-16-7)8-2-3-10(14)9(13)4-8/h2-5H,6H2,1H3,(H2,15,17)
InChIKeyFQHXNWUBRPAJPR-UHFFFAOYSA-N
MW339.79 g/mol
LogP2.06
Rot. Bonds4

About 5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine

5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine (PubChem CID 75454002) has the molecular formula C12H11ClFN7S and a molecular weight of 339.79 g/mol. Its IUPAC name is 5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound Name5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
PubChem CID75454002
Molecular FormulaC12H11ClFN7S
Molecular Weight339.79 g/mol
Exact Mass339.05
IUPAC Name5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine
SMILESCn1c(N)nnc1SCc1cn(-c2ccc(F)c(Cl)c2)nn1
InChIInChI=1S/C12H11ClFN7S/c1-20-11(15)17-18-12(20)22-6-7-5-21(19-16-7)8-2-3-10(14)9(13)4-8/h2-5H,6H2,1H3,(H2,15,17)
InChIKeyFQHXNWUBRPAJPR-UHFFFAOYSA-N
XLogP2.06
TPSA87.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.79
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The IUPAC name of 5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine (CID 75454002) is 5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for 5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for 5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine is Cn1c(N)nnc1SCc1cn(-c2ccc(F)c(Cl)c2)nn1.
What is the InChIKey of 5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
The InChIKey is FQHXNWUBRPAJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClFN7S/c1-20-11(15)17-18-12(20)22-6-7-5-21(19-16-7)8-2-3-10(14)9(13)4-8/h2-5H,6H2,1H3,(H2,15,17).
What are the key properties of 5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine?
5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine has a molecular weight of 339.79 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-chloro-4-fluorophenyl)triazol-4-yl]methylsulfanyl]-4-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 75454002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).