3-[hydroxy(phenyl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

C12H13N3OS — CID 2972788

IUPAC3-[hydroxy(phenyl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(C(O)c2ccccc2)n[nH]c1=S
InChIInChI=1S/C12H13N3OS/c1-2-8-15-11(13-14-12(15)17)10(16)9-6-4-3-5-7-9/h2-7,10,16H,1,8H2,(H,14,17)
InChIKeyLHCIBNVRPCQANT-UHFFFAOYSA-N
MW247.32 g/mol
LogP2.21
Rot. Bonds4

About 3-[hydroxy(phenyl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione

3-[hydroxy(phenyl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (PubChem CID 2972788) has the molecular formula C12H13N3OS and a molecular weight of 247.32 g/mol. Its IUPAC name is 3-[hydroxy(phenyl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-[hydroxy(phenyl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
PubChem CID2972788
Molecular FormulaC12H13N3OS
Molecular Weight247.32 g/mol
Exact Mass247.08
IUPAC Name3-[hydroxy(phenyl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(C(O)c2ccccc2)n[nH]c1=S
InChIInChI=1S/C12H13N3OS/c1-2-8-15-11(13-14-12(15)17)10(16)9-6-4-3-5-7-9/h2-7,10,16H,1,8H2,(H,14,17)
InChIKeyLHCIBNVRPCQANT-UHFFFAOYSA-N
XLogP2.21
TPSA53.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[hydroxy(phenyl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-[hydroxy(phenyl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione (CID 2972788) is 3-[hydroxy(phenyl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-[hydroxy(phenyl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-[hydroxy(phenyl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is C=CCn1c(C(O)c2ccccc2)n[nH]c1=S.
What is the InChIKey of 3-[hydroxy(phenyl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
The InChIKey is LHCIBNVRPCQANT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3OS/c1-2-8-15-11(13-14-12(15)17)10(16)9-6-4-3-5-7-9/h2-7,10,16H,1,8H2,(H,14,17).
What are the key properties of 3-[hydroxy(phenyl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione?
3-[hydroxy(phenyl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione has a molecular weight of 247.32 g/mol, XLogP of 2.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[hydroxy(phenyl)methyl]-4-prop-2-enyl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 2972788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).