2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(2-phenylsulfanylethyl)acetamide

C14H18N4O2S — CID 80743458

IUPAC2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(2-phenylsulfanylethyl)acetamide
SMILESCC(O)c1cn(CC(=O)NCCSc2ccccc2)nn1
InChIInChI=1S/C14H18N4O2S/c1-11(19)13-9-18(17-16-13)10-14(20)15-7-8-21-12-5-3-2-4-6-12/h2-6,9,11,19H,7-8,10H2,1H3,(H,15,20)
InChIKeyYVDGNSVVBGLJQY-UHFFFAOYSA-N
MW306.39 g/mol
LogP1.24
Rot. Bonds7

About 2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(2-phenylsulfanylethyl)acetamide

2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(2-phenylsulfanylethyl)acetamide (PubChem CID 80743458) has the molecular formula C14H18N4O2S and a molecular weight of 306.39 g/mol. Its IUPAC name is 2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(2-phenylsulfanylethyl)acetamide.

Molecular Properties

Compound Name2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(2-phenylsulfanylethyl)acetamide
PubChem CID80743458
Molecular FormulaC14H18N4O2S
Molecular Weight306.39 g/mol
Exact Mass306.12
IUPAC Name2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(2-phenylsulfanylethyl)acetamide
SMILESCC(O)c1cn(CC(=O)NCCSc2ccccc2)nn1
InChIInChI=1S/C14H18N4O2S/c1-11(19)13-9-18(17-16-13)10-14(20)15-7-8-21-12-5-3-2-4-6-12/h2-6,9,11,19H,7-8,10H2,1H3,(H,15,20)
InChIKeyYVDGNSVVBGLJQY-UHFFFAOYSA-N
XLogP1.24
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(3-methylbutyl)acetamide
CID 80744115
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(2-methoxyethylcarbamoyl)acetamide
CID 81444598
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
CID 81444411
2-[4-(1-aminoethyl)triazol-1-yl]-N-benzylacetamide
CID 114419675
methyl N-[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]carbamate
CID 81443796
methyl 2-[4-[(1S)-1-hydroxyethyl]triazol-1-yl]acetate
CID 95721059
N-(2-acetamidoethyl)-2-[4-(1-aminoethyl)triazol-1-yl]acetamide
CID 114419547
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(4-methoxyphenyl)acetamide
CID 80742697
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-phenylsulfanylethyl)acetamide
CID 7627027
2-(2-hydroxyphenyl)sulfanyl-N-(2-phenylsulfanylethyl)acetamide
CID 62000718
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide
CID 81436112
N-[2-[4-(1-hydroxyethyl)triazol-1-yl]acetyl]furan-2-carboxamide
CID 81444763

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(2-phenylsulfanylethyl)acetamide?
The IUPAC name of 2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(2-phenylsulfanylethyl)acetamide (CID 80743458) is 2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(2-phenylsulfanylethyl)acetamide.
What is the SMILES notation for 2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(2-phenylsulfanylethyl)acetamide?
The canonical SMILES for 2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(2-phenylsulfanylethyl)acetamide is CC(O)c1cn(CC(=O)NCCSc2ccccc2)nn1.
What is the InChIKey of 2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(2-phenylsulfanylethyl)acetamide?
The InChIKey is YVDGNSVVBGLJQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2S/c1-11(19)13-9-18(17-16-13)10-14(20)15-7-8-21-12-5-3-2-4-6-12/h2-6,9,11,19H,7-8,10H2,1H3,(H,15,20).
What are the key properties of 2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(2-phenylsulfanylethyl)acetamide?
2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(2-phenylsulfanylethyl)acetamide has a molecular weight of 306.39 g/mol, XLogP of 1.24, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1-hydroxyethyl)triazol-1-yl]-N-(2-phenylsulfanylethyl)acetamide is sourced from PubChem (CID 80743458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).