4-cyclohexyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione

C13H17N3OS — CID 4564706

IUPAC4-cyclohexyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1occc1-c1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C13H17N3OS/c1-9-11(7-8-17-9)12-14-15-13(18)16(12)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3,(H,15,18)
InChIKeyNVLHKLSJTULKQC-UHFFFAOYSA-N
MW263.37 g/mol
LogP4.01
Rot. Bonds2

About 4-cyclohexyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione

4-cyclohexyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 4564706) has the molecular formula C13H17N3OS and a molecular weight of 263.37 g/mol. Its IUPAC name is 4-cyclohexyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-cyclohexyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione
PubChem CID4564706
Molecular FormulaC13H17N3OS
Molecular Weight263.37 g/mol
Exact Mass263.11
IUPAC Name4-cyclohexyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione
SMILESCc1occc1-c1n[nH]c(=S)n1C1CCCCC1
InChIInChI=1S/C13H17N3OS/c1-9-11(7-8-17-9)12-14-15-13(18)16(12)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3,(H,15,18)
InChIKeyNVLHKLSJTULKQC-UHFFFAOYSA-N
XLogP4.01
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.37
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclohexyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-cyclohexyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione (CID 4564706) is 4-cyclohexyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-cyclohexyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-cyclohexyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione is Cc1occc1-c1n[nH]c(=S)n1C1CCCCC1.
What is the InChIKey of 4-cyclohexyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is NVLHKLSJTULKQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3OS/c1-9-11(7-8-17-9)12-14-15-13(18)16(12)10-5-3-2-4-6-10/h7-8,10H,2-6H2,1H3,(H,15,18).
What are the key properties of 4-cyclohexyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione?
4-cyclohexyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 263.37 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclohexyl-3-(2-methylfuran-3-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 4564706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).