4-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione

C14H17N3O3S — CID 802092

IUPAC4-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2cc(OC)c(OC)c(OC)c2)n[nH]c1=S
InChIInChI=1S/C14H17N3O3S/c1-5-6-17-13(15-16-14(17)21)9-7-10(18-2)12(20-4)11(8-9)19-3/h5,7-8H,1,6H2,2-4H3,(H,16,21)
InChIKeyWYCLSGGCWPZUKL-UHFFFAOYSA-N
MW307.38 g/mol
LogP2.82
Rot. Bonds6

About 4-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione

4-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 802092) has the molecular formula C14H17N3O3S and a molecular weight of 307.38 g/mol. Its IUPAC name is 4-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID802092
Molecular FormulaC14H17N3O3S
Molecular Weight307.38 g/mol
Exact Mass307.10
IUPAC Name4-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESC=CCn1c(-c2cc(OC)c(OC)c(OC)c2)n[nH]c1=S
InChIInChI=1S/C14H17N3O3S/c1-5-6-17-13(15-16-14(17)21)9-7-10(18-2)12(20-4)11(8-9)19-3/h5,7-8H,1,6H2,2-4H3,(H,16,21)
InChIKeyWYCLSGGCWPZUKL-UHFFFAOYSA-N
XLogP2.82
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.38
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 4-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 802092) is 4-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione is C=CCn1c(-c2cc(OC)c(OC)c(OC)c2)n[nH]c1=S.
What is the InChIKey of 4-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is WYCLSGGCWPZUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3S/c1-5-6-17-13(15-16-14(17)21)9-7-10(18-2)12(20-4)11(8-9)19-3/h5,7-8H,1,6H2,2-4H3,(H,16,21).
What are the key properties of 4-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 307.38 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-prop-2-enyl-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 802092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).