3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one

C13H15N3O2S — CID 110005550

IUPAC3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one
SMILESC=CCn1c(SCc2ccc(CO)cc2)n[nH]c1=O
InChIInChI=1S/C13H15N3O2S/c1-2-7-16-12(18)14-15-13(16)19-9-11-5-3-10(8-17)4-6-11/h2-6,17H,1,7-9H2,(H,14,18)
InChIKeyGQIWVYQGSMJMEL-UHFFFAOYSA-N
MW277.35 g/mol
LogP1.54
Rot. Bonds6

About 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one

3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one (PubChem CID 110005550) has the molecular formula C13H15N3O2S and a molecular weight of 277.35 g/mol. Its IUPAC name is 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one
PubChem CID110005550
Molecular FormulaC13H15N3O2S
Molecular Weight277.35 g/mol
Exact Mass277.09
IUPAC Name3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one
SMILESC=CCn1c(SCc2ccc(CO)cc2)n[nH]c1=O
InChIInChI=1S/C13H15N3O2S/c1-2-7-16-12(18)14-15-13(16)19-9-11-5-3-10(8-17)4-6-11/h2-6,17H,1,7-9H2,(H,14,18)
InChIKeyGQIWVYQGSMJMEL-UHFFFAOYSA-N
XLogP1.54
TPSA70.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.35
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,4-difluorophenyl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one
CID 71970392
3-[(5-chlorothiadiazol-4-yl)methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one
CID 71970386
3-(hydroxymethyl)-4-prop-2-enyl-1H-1,2,4-triazol-5-one
CID 142335812
3-(4-chlorophenyl)sulfanyl-4-prop-2-enyl-1H-1,2,4-triazol-5-one
CID 67646285
3-[[2-(furan-3-yl)-1,3-thiazol-4-yl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one
CID 71970395
4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzenecarboximidamide
CID 62884113
N-cyclohexyl-N-methyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 146127121
4-benzyl-3-prop-2-enylsulfanyl-1H-1,2,4-triazol-5-one
CID 17434331
methyl 4-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 2650711
3-[(3-amino-4-hydroxyphenyl)methylsulfanyl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 55129328
(2R)-N,N-dibenzyl-2-[(5-oxo-4-prop-2-enyl-1H-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 96541991
2-[(4-fluorophenyl)methylsulfanyl]-3-prop-2-enyl-5H-pyrimido[5,4-b]indol-4-one
CID 27396599

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one (CID 110005550) is 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one is C=CCn1c(SCc2ccc(CO)cc2)n[nH]c1=O.
What is the InChIKey of 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
The InChIKey is GQIWVYQGSMJMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2S/c1-2-7-16-12(18)14-15-13(16)19-9-11-5-3-10(8-17)4-6-11/h2-6,17H,1,7-9H2,(H,14,18).
What are the key properties of 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one?
3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one has a molecular weight of 277.35 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(hydroxymethyl)phenyl]methylsulfanyl]-4-prop-2-enyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 110005550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).