3-[(3,4-difluorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine

C16H14F2N4S — CID 16757240

IUPAC3-[(3,4-difluorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine
SMILESCc1ccccc1Nc1nc(SCc2ccc(F)c(F)c2)n[nH]1
InChIInChI=1S/C16H14F2N4S/c1-10-4-2-3-5-14(10)19-15-20-16(22-21-15)23-9-11-6-7-12(17)13(18)8-11/h2-8H,9H2,1H3,(H2,19,20,21,22)
InChIKeyAQBIMSLMBXMPSV-UHFFFAOYSA-N
MW332.38 g/mol
LogP4.43
Rot. Bonds5

About 3-[(3,4-difluorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine

3-[(3,4-difluorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine (PubChem CID 16757240) has the molecular formula C16H14F2N4S and a molecular weight of 332.38 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine
PubChem CID16757240
Molecular FormulaC16H14F2N4S
Molecular Weight332.38 g/mol
Exact Mass332.09
IUPAC Name3-[(3,4-difluorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine
SMILESCc1ccccc1Nc1nc(SCc2ccc(F)c(F)c2)n[nH]1
InChIInChI=1S/C16H14F2N4S/c1-10-4-2-3-5-14(10)19-15-20-16(22-21-15)23-9-11-6-7-12(17)13(18)8-11/h2-8H,9H2,1H3,(H2,19,20,21,22)
InChIKeyAQBIMSLMBXMPSV-UHFFFAOYSA-N
XLogP4.43
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(Benzylthio)-N-(p-tolyl)-1H-1,2,4-triazol-3-amine
CID 9796214
5-(benzylsulfanyl)-N-(4-chlorophenyl)-4H-1,2,4-triazol-3-amine
CID 9818391
3-Anilino-5-benzylthio-1,2,4-triazole
CID 9838682
N-(4-chlorophenyl)-5-{[(2-fluorophenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-amine
CID 9840663
5-(benzylsulfanyl)-N-(2-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 9900824
5-{[(2-fluorophenyl)methyl]sulfanyl}-N-(2-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 16757239
5-{[(2-fluorophenyl)methyl]sulfanyl}-N-(4-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 16757342
5-[(3-methylbut-2-en-1-yl)sulfanyl]-N-phenyl-4H-1,2,4-triazol-3-amine
CID 16756267
5-[(3-methylbut-2-en-1-yl)sulfanyl]-N-(2-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 16757243
5-{[(3,4-difluorophenyl)methyl]sulfanyl}-N-(4-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 9840569
N-(4-chlorophenyl)-5-{[(2-methylphenyl)methyl]sulfanyl}-4H-1,2,4-triazol-3-amine
CID 9862362
5-[(cyclohexylmethyl)sulfanyl]-N-(4-methylphenyl)-4H-1,2,4-triazol-3-amine
CID 9904508

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[(3,4-difluorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine (CID 16757240) is 3-[(3,4-difluorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[(3,4-difluorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine is Cc1ccccc1Nc1nc(SCc2ccc(F)c(F)c2)n[nH]1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine?
The InChIKey is AQBIMSLMBXMPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4S/c1-10-4-2-3-5-14(10)19-15-20-16(22-21-15)23-9-11-6-7-12(17)13(18)8-11/h2-8H,9H2,1H3,(H2,19,20,21,22).
What are the key properties of 3-[(3,4-difluorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine?
3-[(3,4-difluorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine has a molecular weight of 332.38 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methylsulfanyl]-N-(2-methylphenyl)-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 16757240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).