4-(furan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione

C16H17N3O4S — CID 707010

IUPAC4-(furan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(-c2n[nH]c(=S)n2Cc2ccco2)cc(OC)c1OC
InChIInChI=1S/C16H17N3O4S/c1-20-12-7-10(8-13(21-2)14(12)22-3)15-17-18-16(24)19(15)9-11-5-4-6-23-11/h4-8H,9H2,1-3H3,(H,18,24)
InChIKeyIUYCOGXIVXFWSN-UHFFFAOYSA-N
MW347.40 g/mol
LogP3.27
Rot. Bonds6

About 4-(furan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione

4-(furan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione (PubChem CID 707010) has the molecular formula C16H17N3O4S and a molecular weight of 347.40 g/mol. Its IUPAC name is 4-(furan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-(furan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
PubChem CID707010
Molecular FormulaC16H17N3O4S
Molecular Weight347.40 g/mol
Exact Mass347.09
IUPAC Name4-(furan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione
SMILESCOc1cc(-c2n[nH]c(=S)n2Cc2ccco2)cc(OC)c1OC
InChIInChI=1S/C16H17N3O4S/c1-20-12-7-10(8-13(21-2)14(12)22-3)15-17-18-16(24)19(15)9-11-5-4-6-23-11/h4-8H,9H2,1-3H3,(H,18,24)
InChIKeyIUYCOGXIVXFWSN-UHFFFAOYSA-N
XLogP3.27
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_H(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-(furan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione (CID 707010) is 4-(furan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-(furan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-(furan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione is COc1cc(-c2n[nH]c(=S)n2Cc2ccco2)cc(OC)c1OC.
What is the InChIKey of 4-(furan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is IUYCOGXIVXFWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O4S/c1-20-12-7-10(8-13(21-2)14(12)22-3)15-17-18-16(24)19(15)9-11-5-4-6-23-11/h4-8H,9H2,1-3H3,(H,18,24).
What are the key properties of 4-(furan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione?
4-(furan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 347.40 g/mol, XLogP of 3.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-ylmethyl)-3-(3,4,5-trimethoxyphenyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 707010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).