2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C13H14N4O2S — CID 645077

IUPAC2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(N)=O)nnc1-c1ccccc1O
InChIInChI=1S/C13H14N4O2S/c1-2-7-17-12(9-5-3-4-6-10(9)18)15-16-13(17)20-8-11(14)19/h2-6,18H,1,7-8H2,(H2,14,19)
InChIKeyOXAKTBQDGMYXDC-UHFFFAOYSA-N
MW290.35 g/mol
LogP1.41
Rot. Bonds6

About 2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 645077) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is 2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound Name2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID645077
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Name2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESC=CCn1c(SCC(N)=O)nnc1-c1ccccc1O
InChIInChI=1S/C13H14N4O2S/c1-2-7-17-12(9-5-3-4-6-10(9)18)15-16-13(17)20-8-11(14)19/h2-6,18H,1,7-8H2,(H2,14,19)
InChIKeyOXAKTBQDGMYXDC-UHFFFAOYSA-N
XLogP1.41
TPSA94.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-2-{[4-ethyl-5-(2-methoxyphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 2519964
2-(5,6-Dihydro-6-methylthiazolo(2,3-c)-1,2,4-triazol-3-yl)phenol
CID 355466
3-({[5-(2-hydroxyphenyl)-4-(prop-2-en-1-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}methyl)benzonitrile
CID 713086
N'-[2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-hydroxy-benzohydrazide
CID 1136282
2-{[4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-(2-methylphenyl)acetamide
CID 2227121
4-(5-Benzylsulfanyl-4-methyl-4H-[1,2,4]triazol-3-yl)-phenol
CID 865786
2-[4-Benzyl-5-(2-morpholin-4-yl-ethylsulfanyl)-4H-[1,2,4]triazol-3-yl]-phenol
CID 649060
[5-(2-Hydroxy-phenyl)-4-(2-methoxy-ethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetonitrile
CID 653578
N-Cyclohexyl-2-[5-(2-hydroxy-phenyl)-2H-[1,2,4]triazol-3-ylsulfanyl]-acetamide
CID 856410
N-benzyl-2-((4-ethyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl)thio)acetamide
CID 1253378
2-{[4-allyl-5-(5-bromo-2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-benzylacetamide
CID 2206516
2-{[4-allyl-5-(2-hydroxyphenyl)-4H-1,2,4-triazol-3-yl]thio}-N-benzylacetamide
CID 2208276

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of 2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 645077) is 2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for 2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for 2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is C=CCn1c(SCC(N)=O)nnc1-c1ccccc1O.
What is the InChIKey of 2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is OXAKTBQDGMYXDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-2-7-17-12(9-5-3-4-6-10(9)18)15-16-13(17)20-8-11(14)19/h2-6,18H,1,7-8H2,(H2,14,19).
What are the key properties of 2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 290.35 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2-hydroxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 645077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).