2-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide

C21H24N4O2S — CID 2195465

IUPAC2-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESO=C(CSc1nnc(CCCO)n1-c1ccccc1)NCCc1ccccc1
InChIInChI=1S/C21H24N4O2S/c26-15-7-12-19-23-24-21(25(19)18-10-5-2-6-11-18)28-16-20(27)22-14-13-17-8-3-1-4-9-17/h1-6,8-11,26H,7,12-16H2,(H,22,27)
InChIKeySLHQUPXRFXVQTQ-UHFFFAOYSA-N
MW396.52 g/mol
LogP2.64
Rot. Bonds10

About 2-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide

2-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide (PubChem CID 2195465) has the molecular formula C21H24N4O2S and a molecular weight of 396.52 g/mol. Its IUPAC name is 2-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide.

Molecular Properties

Compound Name2-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
PubChem CID2195465
Molecular FormulaC21H24N4O2S
Molecular Weight396.52 g/mol
Exact Mass396.16
IUPAC Name2-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
SMILESO=C(CSc1nnc(CCCO)n1-c1ccccc1)NCCc1ccccc1
InChIInChI=1S/C21H24N4O2S/c26-15-7-12-19-23-24-21(25(19)18-10-5-2-6-11-18)28-16-20(27)22-14-13-17-8-3-1-4-9-17/h1-6,8-11,26H,7,12-16H2,(H,22,27)
InChIKeySLHQUPXRFXVQTQ-UHFFFAOYSA-N
XLogP2.64
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.52
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-hexylacetamide
CID 42741850
2-[[4-(4-fluorophenyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 1451170
2-[[4-phenyl-5-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 132789405
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,4-dichlorophenyl)ethyl]acetamide
CID 42741839
2-[[4-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 5307841
N-[2-(4-fluorophenyl)ethyl]-2-[[5-[(2-methylphenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 37284662
N-[2-(4-chlorophenyl)ethyl]-2-[[5-[(2-fluorophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 55321160
2-[[5-(5-bromo-2-hydroxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 137058737
N-benzyl-2-[[4-phenyl-5-(phenylsulfanylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 21012893
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-prop-2-enylacetamide
CID 42411528
N-(2-phenylethyl)-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylsulfanyl)acetamide
CID 4639061
2-[[5-benzyl-4-(2,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 29383691

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The IUPAC name of 2-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide (CID 2195465) is 2-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide.
What is the SMILES notation for 2-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The canonical SMILES for 2-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide is O=C(CSc1nnc(CCCO)n1-c1ccccc1)NCCc1ccccc1.
What is the InChIKey of 2-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
The InChIKey is SLHQUPXRFXVQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2S/c26-15-7-12-19-23-24-21(25(19)18-10-5-2-6-11-18)28-16-20(27)22-14-13-17-8-3-1-4-9-17/h1-6,8-11,26H,7,12-16H2,(H,22,27).
What are the key properties of 2-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide?
2-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide has a molecular weight of 396.52 g/mol, XLogP of 2.64, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-hydroxypropyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 2195465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).