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

C17H17ClN4OS — CID 4825071

IUPAC3-[1-(2-chlorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
SMILESCOc1ccccc1-c1nnc(SC(C)c2ccccc2Cl)n1N
InChIInChI=1S/C17H17ClN4OS/c1-11(12-7-3-5-9-14(12)18)24-17-21-20-16(22(17)19)13-8-4-6-10-15(13)23-2/h3-11H,19H2,1-2H3
InChIKeyIKPSLIISIHRJSG-UHFFFAOYSA-N
MW360.87 g/mol
LogP4.17
Rot. Bonds5

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

3-[1-(2-chlorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine (PubChem CID 4825071) has the molecular formula C17H17ClN4OS and a molecular weight of 360.87 g/mol. Its IUPAC name is 3-[1-(2-chlorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[1-(2-chlorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
PubChem CID4825071
Molecular FormulaC17H17ClN4OS
Molecular Weight360.87 g/mol
Exact Mass360.08
IUPAC Name3-[1-(2-chlorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
SMILESCOc1ccccc1-c1nnc(SC(C)c2ccccc2Cl)n1N
InChIInChI=1S/C17H17ClN4OS/c1-11(12-7-3-5-9-14(12)18)24-17-21-20-16(22(17)19)13-8-4-6-10-15(13)23-2/h3-11H,19H2,1-2H3
InChIKeyIKPSLIISIHRJSG-UHFFFAOYSA-N
XLogP4.17
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.87
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(4-methylphenyl)-1,2,4-triazol-4-amine
CID 8025445
3-(2-methoxyphenyl)-5-(1-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
CID 60586238
3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-5-(furan-2-yl)-1,2,4-triazol-4-amine
CID 7638246
3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 60558351
3-(2-methoxyphenyl)-5-[1-(5-phenyl-1,3,4-oxadiazol-2-yl)ethylsulfanyl]-1,2,4-triazol-4-amine
CID 55384371
3-[(1R)-1-(2-chlorophenyl)ethyl]sulfanyl-4,5-diphenyl-1,2,4-triazole
CID 7841267
3-(2-methoxyethylsulfanyl)-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 27909736
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(4-chlorophenyl)methyl]propanamide
CID 55418260
3-[(1S)-1-(2-chlorophenyl)ethyl]sulfanyl-1,2,4-triazol-4-amine
CID 7405377
3-[1-(2-chlorophenyl)ethylsulfanyl]-4-methyl-5-(4-methylphenyl)-1,2,4-triazole
CID 16518810
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 51234667
3-[2-(3-chlorophenoxy)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 16509746

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chlorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[1-(2-chlorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine (CID 4825071) is 3-[1-(2-chlorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[1-(2-chlorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[1-(2-chlorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine is COc1ccccc1-c1nnc(SC(C)c2ccccc2Cl)n1N.
What is the InChIKey of 3-[1-(2-chlorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine?
The InChIKey is IKPSLIISIHRJSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4OS/c1-11(12-7-3-5-9-14(12)18)24-17-21-20-16(22(17)19)13-8-4-6-10-15(13)23-2/h3-11H,19H2,1-2H3.
What are the key properties of 3-[1-(2-chlorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine?
3-[1-(2-chlorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine has a molecular weight of 360.87 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chlorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 4825071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).