3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine

C15H12ClFN4S — CID 938114

IUPAC3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cccc(F)c2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C15H12ClFN4S/c16-12-5-2-4-11(8-12)14-19-20-15(21(14)18)22-9-10-3-1-6-13(17)7-10/h1-8H,9,18H2
InChIKeyLDHYWCJRXZXREG-UHFFFAOYSA-N
MW334.81 g/mol
LogP3.74
Rot. Bonds4

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

3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (PubChem CID 938114) has the molecular formula C15H12ClFN4S and a molecular weight of 334.81 g/mol. Its IUPAC name is 3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
PubChem CID938114
Molecular FormulaC15H12ClFN4S
Molecular Weight334.81 g/mol
Exact Mass334.05
IUPAC Name3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
SMILESNn1c(SCc2cccc(F)c2)nnc1-c1cccc(Cl)c1
InChIInChI=1S/C15H12ClFN4S/c16-12-5-2-4-11(8-12)14-19-20-15(21(14)18)22-9-10-3-1-6-13(17)7-10/h1-8H,9,18H2
InChIKeyLDHYWCJRXZXREG-UHFFFAOYSA-N
XLogP3.74
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.81
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3-ethoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 933921
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(3-chlorophenyl)methyl]acetamide
CID 7397978
3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 931784
3-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methylsulfanyl]-5-(3-chlorophenyl)-1,2,4-triazol-4-amine
CID 7630602
2-[[4-amino-5-(3-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 7398160
3-[(3-fluorophenyl)methylsulfanyl]-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 1491543
3-[(2-chloroquinolin-3-yl)methylsulfanyl]-5-(3-fluorophenyl)-1,2,4-triazol-4-amine
CID 7594891
3-(3-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)-1,2,4-triazol-4-amine
CID 663129
3-(3-chlorophenyl)-5-[(5-fluoroquinolin-8-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 78865754
3-(2-bromophenyl)-5-[(3-chlorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7691868
3-(3-chlorophenyl)-5-[(2-methyl-1,3-thiazol-4-yl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 2590665
3-(3-chlorophenyl)-5-[(4,5-dimethoxy-2-methylphenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 7483735

Frequently Asked Questions

What is the IUPAC name of 3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The IUPAC name of 3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine (CID 938114) is 3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is Nn1c(SCc2cccc(F)c2)nnc1-c1cccc(Cl)c1.
What is the InChIKey of 3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
The InChIKey is LDHYWCJRXZXREG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFN4S/c16-12-5-2-4-11(8-12)14-19-20-15(21(14)18)22-9-10-3-1-6-13(17)7-10/h1-8H,9,18H2.
What are the key properties of 3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine?
3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine has a molecular weight of 334.81 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine is sourced from PubChem (CID 938114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).