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

C17H16F2N4OS — CID 60558351

IUPAC3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
SMILESCOc1ccccc1-c1nnc(SC(C)c2ccc(F)c(F)c2)n1N
InChIInChI=1S/C17H16F2N4OS/c1-10(11-7-8-13(18)14(19)9-11)25-17-22-21-16(23(17)20)12-5-3-4-6-15(12)24-2/h3-10H,20H2,1-2H3
InChIKeySVITVRSNBFONAZ-UHFFFAOYSA-N
MW362.41 g/mol
LogP3.80
Rot. Bonds5

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

3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine (PubChem CID 60558351) has the molecular formula C17H16F2N4OS and a molecular weight of 362.41 g/mol. Its IUPAC name is 3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
PubChem CID60558351
Molecular FormulaC17H16F2N4OS
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
SMILESCOc1ccccc1-c1nnc(SC(C)c2ccc(F)c(F)c2)n1N
InChIInChI=1S/C17H16F2N4OS/c1-10(11-7-8-13(18)14(19)9-11)25-17-22-21-16(23(17)20)12-5-3-4-6-15(12)24-2/h3-10H,20H2,1-2H3
InChIKeySVITVRSNBFONAZ-UHFFFAOYSA-N
XLogP3.80
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-methoxyphenyl)-5-(1-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
CID 60586238
3-[1-(2-chlorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 4825071
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 2633551
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 7907267
3-(2-methoxyphenyl)-5-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 55384371
3-(2-methoxyethylsulfanyl)-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 27909736
3-(2-bromophenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine
CID 7691839
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-fluorophenyl)acetamide
CID 2398878
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 40881127
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]propanamide
CID 55418260
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(3,4-difluorophenyl)-1,3-thiazol-2-yl]acetamide
CID 33269111
3-[[1-(difluoromethyl)benzimidazol-2-yl]methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 16624113

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine (CID 60558351) is 3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine is COc1ccccc1-c1nnc(SC(C)c2ccc(F)c(F)c2)n1N.
What is the InChIKey of 3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine?
The InChIKey is SVITVRSNBFONAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4OS/c1-10(11-7-8-13(18)14(19)9-11)25-17-22-21-16(23(17)20)12-5-3-4-6-15(12)24-2/h3-10H,20H2,1-2H3.
What are the key properties of 3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine?
3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine has a molecular weight of 362.41 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 60558351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).