3-(2-methoxyphenyl)-5-(1-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine

C16H17N5OS — CID 60586238

IUPAC3-(2-methoxyphenyl)-5-(1-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
SMILESCOc1ccccc1-c1nnc(SC(C)c2ccncc2)n1N
InChIInChI=1S/C16H17N5OS/c1-11(12-7-9-18-10-8-12)23-16-20-19-15(21(16)17)13-5-3-4-6-14(13)22-2/h3-11H,17H2,1-2H3
InChIKeyBPECNVQLKXUBHN-UHFFFAOYSA-N
MW327.41 g/mol
LogP2.92
Rot. Bonds5

About 3-(2-methoxyphenyl)-5-(1-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine

3-(2-methoxyphenyl)-5-(1-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine (PubChem CID 60586238) has the molecular formula C16H17N5OS and a molecular weight of 327.41 g/mol. Its IUPAC name is 3-(2-methoxyphenyl)-5-(1-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-(2-methoxyphenyl)-5-(1-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
PubChem CID60586238
Molecular FormulaC16H17N5OS
Molecular Weight327.41 g/mol
Exact Mass327.12
IUPAC Name3-(2-methoxyphenyl)-5-(1-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine
SMILESCOc1ccccc1-c1nnc(SC(C)c2ccncc2)n1N
InChIInChI=1S/C16H17N5OS/c1-11(12-7-9-18-10-8-12)23-16-20-19-15(21(16)17)13-5-3-4-6-14(13)22-2/h3-11H,17H2,1-2H3
InChIKeyBPECNVQLKXUBHN-UHFFFAOYSA-N
XLogP2.92
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[1-(3,4-difluorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 60558351
3-[1-(2-chlorophenyl)ethylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 4825071
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
3-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-1,2,4-triazol-4-amine
CID 2633551
3-(4-methylphenyl)-5-[(1S)-1-phenylethyl]sulfanyl-1,2,4-triazol-4-amine
CID 7987438
(2S)-2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-2-phenyl-1-pyrrolidin-1-ylethanone
CID 41061712
2-[[4-amino-5-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)propanamide
CID 51234667
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]-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 46630044
3-[(1R)-1-(4-fluorophenyl)ethyl]sulfanyl-5-(4-methoxyphenyl)-1,2,4-triazol-4-amine
CID 7907267

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyphenyl)-5-(1-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-(2-methoxyphenyl)-5-(1-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine (CID 60586238) is 3-(2-methoxyphenyl)-5-(1-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-(2-methoxyphenyl)-5-(1-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-(2-methoxyphenyl)-5-(1-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine is COc1ccccc1-c1nnc(SC(C)c2ccncc2)n1N.
What is the InChIKey of 3-(2-methoxyphenyl)-5-(1-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine?
The InChIKey is BPECNVQLKXUBHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5OS/c1-11(12-7-9-18-10-8-12)23-16-20-19-15(21(16)17)13-5-3-4-6-14(13)22-2/h3-11H,17H2,1-2H3.
What are the key properties of 3-(2-methoxyphenyl)-5-(1-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine?
3-(2-methoxyphenyl)-5-(1-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine has a molecular weight of 327.41 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyphenyl)-5-(1-pyridin-4-ylethylsulfanyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 60586238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).