4-(4-methoxyphenyl)-3-methyl-5-methylsulfanyl-1,2,4-triazole;hydrochloride

C11H14ClN3OS — CID 23460909

IUPAC4-(4-methoxyphenyl)-3-methyl-5-methylsulfanyl-1,2,4-triazole;hydrochloride
SMILESCOc1ccc(-n2c(C)nnc2SC)cc1.Cl
InChIInChI=1S/C11H13N3OS.ClH/c1-8-12-13-11(16-3)14(8)9-4-6-10(15-2)7-5-9;/h4-7H,1-3H3;1H
InChIKeyHFKYEBNPXIBFIM-UHFFFAOYSA-N
MW271.77 g/mol
LogP2.73
Rot. Bonds3

About 4-(4-methoxyphenyl)-3-methyl-5-methylsulfanyl-1,2,4-triazole;hydrochloride

4-(4-methoxyphenyl)-3-methyl-5-methylsulfanyl-1,2,4-triazole;hydrochloride (PubChem CID 23460909) has the molecular formula C11H14ClN3OS and a molecular weight of 271.77 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-3-methyl-5-methylsulfanyl-1,2,4-triazole;hydrochloride.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-3-methyl-5-methylsulfanyl-1,2,4-triazole;hydrochloride
PubChem CID23460909
Molecular FormulaC11H14ClN3OS
Molecular Weight271.77 g/mol
Exact Mass271.05
IUPAC Name4-(4-methoxyphenyl)-3-methyl-5-methylsulfanyl-1,2,4-triazole;hydrochloride
SMILESCOc1ccc(-n2c(C)nnc2SC)cc1.Cl
InChIInChI=1S/C11H13N3OS.ClH/c1-8-12-13-11(16-3)14(8)9-4-6-10(15-2)7-5-9;/h4-7H,1-3H3;1H
InChIKeyHFKYEBNPXIBFIM-UHFFFAOYSA-N
XLogP2.73
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.77
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-ethoxyphenyl)-3-(4-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
CID 7813991
3-[(4-chlorophenyl)methylsulfanyl]-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole
CID 865214
1-(azocan-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 51145499
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-piperidin-1-ylethanone
CID 40656149
N-[(4-methoxyphenyl)methyl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2671205
N-(2-methoxyethyl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40656156
4-(4-methoxyphenyl)-3-methyl-5-[(4-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 124505699
3-(4-bromophenyl)-4-(4-methoxyphenyl)-5-methyl-1,2,4-triazole
CID 58997471
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-methylphenyl)acetamide
CID 40585253
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1005602
1-(4-ethylpiperazin-1-yl)-2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78774047
2-[[4-(4-methoxyphenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-1-methoxypropan-2-yl]acetamide
CID 30735800

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-3-methyl-5-methylsulfanyl-1,2,4-triazole;hydrochloride?
The IUPAC name of 4-(4-methoxyphenyl)-3-methyl-5-methylsulfanyl-1,2,4-triazole;hydrochloride (CID 23460909) is 4-(4-methoxyphenyl)-3-methyl-5-methylsulfanyl-1,2,4-triazole;hydrochloride.
What is the SMILES notation for 4-(4-methoxyphenyl)-3-methyl-5-methylsulfanyl-1,2,4-triazole;hydrochloride?
The canonical SMILES for 4-(4-methoxyphenyl)-3-methyl-5-methylsulfanyl-1,2,4-triazole;hydrochloride is COc1ccc(-n2c(C)nnc2SC)cc1.Cl.
What is the InChIKey of 4-(4-methoxyphenyl)-3-methyl-5-methylsulfanyl-1,2,4-triazole;hydrochloride?
The InChIKey is HFKYEBNPXIBFIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3OS.ClH/c1-8-12-13-11(16-3)14(8)9-4-6-10(15-2)7-5-9;/h4-7H,1-3H3;1H.
What are the key properties of 4-(4-methoxyphenyl)-3-methyl-5-methylsulfanyl-1,2,4-triazole;hydrochloride?
4-(4-methoxyphenyl)-3-methyl-5-methylsulfanyl-1,2,4-triazole;hydrochloride has a molecular weight of 271.77 g/mol, XLogP of 2.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-3-methyl-5-methylsulfanyl-1,2,4-triazole;hydrochloride is sourced from PubChem (CID 23460909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).