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

C18H19N3O2S — CID 17379263

IUPAC3-(4-cyclopentyloxyphenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc(OC3CCCC3)cc2)n1Cc1ccco1
InChIInChI=1S/C18H19N3O2S/c24-18-20-19-17(21(18)12-16-6-3-11-22-16)13-7-9-15(10-8-13)23-14-4-1-2-5-14/h3,6-11,14H,1-2,4-5,12H2,(H,20,24)
InChIKeyTYJCNMWVMWQLQG-UHFFFAOYSA-N
MW341.44 g/mol
LogP4.57
Rot. Bonds5

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

3-(4-cyclopentyloxyphenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione (PubChem CID 17379263) has the molecular formula C18H19N3O2S and a molecular weight of 341.44 g/mol. Its IUPAC name is 3-(4-cyclopentyloxyphenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name3-(4-cyclopentyloxyphenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
PubChem CID17379263
Molecular FormulaC18H19N3O2S
Molecular Weight341.44 g/mol
Exact Mass341.12
IUPAC Name3-(4-cyclopentyloxyphenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione
SMILESS=c1[nH]nc(-c2ccc(OC3CCCC3)cc2)n1Cc1ccco1
InChIInChI=1S/C18H19N3O2S/c24-18-20-19-17(21(18)12-16-6-3-11-22-16)13-7-9-15(10-8-13)23-14-4-1-2-5-14/h3,6-11,14H,1-2,4-5,12H2,(H,20,24)
InChIKeyTYJCNMWVMWQLQG-UHFFFAOYSA-N
XLogP4.57
TPSA55.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.44
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(4-cyclopentyloxyphenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 3-(4-cyclopentyloxyphenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione (CID 17379263) is 3-(4-cyclopentyloxyphenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 3-(4-cyclopentyloxyphenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 3-(4-cyclopentyloxyphenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione is S=c1[nH]nc(-c2ccc(OC3CCCC3)cc2)n1Cc1ccco1.
What is the InChIKey of 3-(4-cyclopentyloxyphenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
The InChIKey is TYJCNMWVMWQLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O2S/c24-18-20-19-17(21(18)12-16-6-3-11-22-16)13-7-9-15(10-8-13)23-14-4-1-2-5-14/h3,6-11,14H,1-2,4-5,12H2,(H,20,24).
What are the key properties of 3-(4-cyclopentyloxyphenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione?
3-(4-cyclopentyloxyphenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione has a molecular weight of 341.44 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-cyclopentyloxyphenyl)-4-(furan-2-ylmethyl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 17379263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).