2-[[5-(aminomethyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride

C12H17ClN4OS — CID 154903981

IUPAC2-[[5-(aminomethyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride
SMILESCc1ccccc1-n1c(CN)nnc1SCCO.Cl
InChIInChI=1S/C12H16N4OS.ClH/c1-9-4-2-3-5-10(9)16-11(8-13)14-15-12(16)18-7-6-17;/h2-5,17H,6-8,13H2,1H3;1H
InChIKeyBBTGGMHQSLFSKH-UHFFFAOYSA-N
MW300.82 g/mol
LogP1.54
Rot. Bonds5

About 2-[[5-(aminomethyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride

2-[[5-(aminomethyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride (PubChem CID 154903981) has the molecular formula C12H17ClN4OS and a molecular weight of 300.82 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride.

Molecular Properties

Compound Name2-[[5-(aminomethyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride
PubChem CID154903981
Molecular FormulaC12H17ClN4OS
Molecular Weight300.82 g/mol
Exact Mass300.08
IUPAC Name2-[[5-(aminomethyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride
SMILESCc1ccccc1-n1c(CN)nnc1SCCO.Cl
InChIInChI=1S/C12H16N4OS.ClH/c1-9-4-2-3-5-10(9)16-11(8-13)14-15-12(16)18-7-6-17;/h2-5,17H,6-8,13H2,1H3;1H
InChIKeyBBTGGMHQSLFSKH-UHFFFAOYSA-N
XLogP1.54
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.82
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(aminomethyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride with MolForge

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Related Compounds

[4-(2-methylphenyl)-5-(2-methylsulfonylethylsulfanyl)-1,2,4-triazol-3-yl]methanamine;hydrochloride
CID 154905801
[4-(2-methylphenyl)-5-[2-(3-methyl-1,2,4-triazol-4-yl)ethylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 122565428
ethyl 2-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 7123974
4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylbutan-1-one
CID 42730771
3-(ethoxymethylsulfanyl)-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 86815189
2-[[5-[[methyl(methylsulfonyl)amino]methyl]-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 56706068
3-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol;hydrochloride
CID 154906282
4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-butylbutanamide
CID 42730769
3-[[4-(2-methylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 26481476
3-benzyl-5-[(3-fluorophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 7124095
4-[[5-benzyl-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)butan-1-one
CID 42730779
3-[2-(4-methoxyphenyl)ethylsulfanyl]-5-methyl-4-(2-methylphenyl)-1,2,4-triazole
CID 40550171

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride?
The IUPAC name of 2-[[5-(aminomethyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride (CID 154903981) is 2-[[5-(aminomethyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride.
What is the SMILES notation for 2-[[5-(aminomethyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride?
The canonical SMILES for 2-[[5-(aminomethyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride is Cc1ccccc1-n1c(CN)nnc1SCCO.Cl.
What is the InChIKey of 2-[[5-(aminomethyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride?
The InChIKey is BBTGGMHQSLFSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4OS.ClH/c1-9-4-2-3-5-10(9)16-11(8-13)14-15-12(16)18-7-6-17;/h2-5,17H,6-8,13H2,1H3;1H.
What are the key properties of 2-[[5-(aminomethyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride?
2-[[5-(aminomethyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride has a molecular weight of 300.82 g/mol, XLogP of 1.54, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(aminomethyl)-4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanol;hydrochloride is sourced from PubChem (CID 154903981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).