3-[(2,6-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine

C16H14F2N4OS — CID 937212

IUPAC3-[(2,6-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2nnc(SCc3c(F)cccc3F)n2N)cc1
InChIInChI=1S/C16H14F2N4OS/c1-23-11-7-5-10(6-8-11)15-20-21-16(22(15)19)24-9-12-13(17)3-2-4-14(12)18/h2-8H,9,19H2,1H3
InChIKeyIOUWHUMBVQDWAQ-UHFFFAOYSA-N
MW348.38 g/mol
LogP3.24
Rot. Bonds5

About 3-[(2,6-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine

3-[(2,6-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine (PubChem CID 937212) has the molecular formula C16H14F2N4OS and a molecular weight of 348.38 g/mol. Its IUPAC name is 3-[(2,6-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[(2,6-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
PubChem CID937212
Molecular FormulaC16H14F2N4OS
Molecular Weight348.38 g/mol
Exact Mass348.09
IUPAC Name3-[(2,6-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
SMILESCOc1ccc(-c2nnc(SCc3c(F)cccc3F)n2N)cc1
InChIInChI=1S/C16H14F2N4OS/c1-23-11-7-5-10(6-8-11)15-20-21-16(22(15)19)24-9-12-13(17)3-2-4-14(12)18/h2-8H,9,19H2,1H3
InChIKeyIOUWHUMBVQDWAQ-UHFFFAOYSA-N
XLogP3.24
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 2524873
3-[(3-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 931784
3-[2-[[4-amino-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 139224320
3-[(2-bromophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 7879620
3-[(4-methoxyphenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
CID 936376
3-(4-methoxyphenyl)-5-prop-2-enylsulfanyl-1,2,4-triazol-4-amine
CID 19194749
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(3-methylphenyl)-1,2,4-triazol-4-amine
CID 937547
3-[(2-chloro-6-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-4-(3-methylphenyl)-1,2,4-triazole
CID 42799445
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 7907267
3-(3-fluorophenyl)-5-[[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-1,2,4-triazol-4-amine
CID 7770120
3-(4-methoxyphenyl)-5-[2-(4-methylphenoxy)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 2524673
3-[2-(4-methoxyphenoxy)ethylsulfanyl]-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 2659128

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[(2,6-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine (CID 937212) is 3-[(2,6-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[(2,6-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[(2,6-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine is COc1ccc(-c2nnc(SCc3c(F)cccc3F)n2N)cc1.
What is the InChIKey of 3-[(2,6-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine?
The InChIKey is IOUWHUMBVQDWAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4OS/c1-23-11-7-5-10(6-8-11)15-20-21-16(22(15)19)24-9-12-13(17)3-2-4-14(12)18/h2-8H,9,19H2,1H3.
What are the key properties of 3-[(2,6-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine?
3-[(2,6-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine has a molecular weight of 348.38 g/mol, XLogP of 3.24, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-difluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 937212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).