4-[(2-methylcyclohexyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

C14H19N3S2 — CID 63547261

IUPAC4-[(2-methylcyclohexyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC1CCCCC1Cn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C14H19N3S2/c1-10-5-2-3-6-11(10)9-17-13(15-16-14(17)18)12-7-4-8-19-12/h4,7-8,10-11H,2-3,5-6,9H2,1H3,(H,16,18)
InChIKeyPJILYARVCXNDRD-UHFFFAOYSA-N
MW293.46 g/mol
LogP4.50
Rot. Bonds3

About 4-[(2-methylcyclohexyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione

4-[(2-methylcyclohexyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (PubChem CID 63547261) has the molecular formula C14H19N3S2 and a molecular weight of 293.46 g/mol. Its IUPAC name is 4-[(2-methylcyclohexyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(2-methylcyclohexyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
PubChem CID63547261
Molecular FormulaC14H19N3S2
Molecular Weight293.46 g/mol
Exact Mass293.10
IUPAC Name4-[(2-methylcyclohexyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione
SMILESCC1CCCCC1Cn1c(-c2cccs2)n[nH]c1=S
InChIInChI=1S/C14H19N3S2/c1-10-5-2-3-6-11(10)9-17-13(15-16-14(17)18)12-7-4-8-19-12/h4,7-8,10-11H,2-3,5-6,9H2,1H3,(H,16,18)
InChIKeyPJILYARVCXNDRD-UHFFFAOYSA-N
XLogP4.50
TPSA33.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 54.50
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-[(2-methylcyclohexyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(2-methylcyclohexyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione (CID 63547261) is 4-[(2-methylcyclohexyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(2-methylcyclohexyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(2-methylcyclohexyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is CC1CCCCC1Cn1c(-c2cccs2)n[nH]c1=S.
What is the InChIKey of 4-[(2-methylcyclohexyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
The InChIKey is PJILYARVCXNDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3S2/c1-10-5-2-3-6-11(10)9-17-13(15-16-14(17)18)12-7-4-8-19-12/h4,7-8,10-11H,2-3,5-6,9H2,1H3,(H,16,18).
What are the key properties of 4-[(2-methylcyclohexyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione?
4-[(2-methylcyclohexyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione has a molecular weight of 293.46 g/mol, XLogP of 4.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylcyclohexyl)methyl]-3-thiophen-2-yl-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 63547261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).