3-[(3,4-difluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine

C14H11F2N5S — CID 95922172

IUPAC3-[(3,4-difluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccc(F)c(F)c2)nnc1-c1cccnc1
InChIInChI=1S/C14H11F2N5S/c15-11-4-3-9(6-12(11)16)8-22-14-20-19-13(21(14)17)10-2-1-5-18-7-10/h1-7H,8,17H2
InChIKeyQLJNFVBJAQDVLB-UHFFFAOYSA-N
MW319.34 g/mol
LogP2.62
Rot. Bonds4

About 3-[(3,4-difluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine

3-[(3,4-difluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine (PubChem CID 95922172) has the molecular formula C14H11F2N5S and a molecular weight of 319.34 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
PubChem CID95922172
Molecular FormulaC14H11F2N5S
Molecular Weight319.34 g/mol
Exact Mass319.07
IUPAC Name3-[(3,4-difluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
SMILESNn1c(SCc2ccc(F)c(F)c2)nnc1-c1cccnc1
InChIInChI=1S/C14H11F2N5S/c15-11-4-3-9(6-12(11)16)8-22-14-20-19-13(21(14)17)10-2-1-5-18-7-10/h1-7H,8,17H2
InChIKeyQLJNFVBJAQDVLB-UHFFFAOYSA-N
XLogP2.62
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2,5-difluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
CID 95922171
3-(3-chlorophenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 938114
3-[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]pyridine
CID 1156631
3-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]pyridine
CID 17269496
3,5-dipyridin-3-yl-1,2,4-triazol-4-amine
CID 2768013
3-benzylsulfanyl-5-pyridin-4-yl-1,2,4-triazol-4-amine
CID 807941
3-[5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-4-[(1R,2S)-2-methylcyclohexyl]-1,2,4-triazol-3-yl]pyridine
CID 40810237
3-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine
CID 95922170
3-(3-ethoxyphenyl)-5-[(3-fluorophenyl)methylsulfanyl]-1,2,4-triazol-4-amine
CID 933921
3-[5-[(4-chlorophenyl)methylsulfanyl]-4-(2-phenylethyl)-1,2,4-triazol-3-yl]pyridine
CID 3168621
3-[5-[(4-tert-butylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 865925
3-[(3,4-difluorophenyl)methylsulfanyl]-5-(furan-2-yl)-4-methyl-1,2,4-triazole
CID 95900133

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(3,4-difluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine (CID 95922172) is 3-[(3,4-difluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(3,4-difluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine is Nn1c(SCc2ccc(F)c(F)c2)nnc1-c1cccnc1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine?
The InChIKey is QLJNFVBJAQDVLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F2N5S/c15-11-4-3-9(6-12(11)16)8-22-14-20-19-13(21(14)17)10-2-1-5-18-7-10/h1-7H,8,17H2.
What are the key properties of 3-[(3,4-difluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine?
3-[(3,4-difluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine has a molecular weight of 319.34 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methylsulfanyl]-5-pyridin-3-yl-1,2,4-triazol-4-amine is sourced from PubChem (CID 95922172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).