4-[(1R)-1-cyclohexylethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione

C14H19N3OS — CID 53377524

IUPAC4-[(1R)-1-cyclohexylethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESC[C@H](C1CCCCC1)n1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C14H19N3OS/c1-10(11-6-3-2-4-7-11)17-13(15-16-14(17)19)12-8-5-9-18-12/h5,8-11H,2-4,6-7H2,1H3,(H,16,19)/t10-/m1/s1
InChIKeyFZCOBTLMUADENN-SNVBAGLBSA-N
MW277.39 g/mol
LogP4.34
Rot. Bonds3

About 4-[(1R)-1-cyclohexylethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione

4-[(1R)-1-cyclohexylethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (PubChem CID 53377524) has the molecular formula C14H19N3OS and a molecular weight of 277.39 g/mol. Its IUPAC name is 4-[(1R)-1-cyclohexylethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.

Molecular Properties

Compound Name4-[(1R)-1-cyclohexylethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
PubChem CID53377524
Molecular FormulaC14H19N3OS
Molecular Weight277.39 g/mol
Exact Mass277.12
IUPAC Name4-[(1R)-1-cyclohexylethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione
SMILESC[C@H](C1CCCCC1)n1c(-c2ccco2)n[nH]c1=S
InChIInChI=1S/C14H19N3OS/c1-10(11-6-3-2-4-7-11)17-13(15-16-14(17)19)12-8-5-9-18-12/h5,8-11H,2-4,6-7H2,1H3,(H,16,19)/t10-/m1/s1
InChIKeyFZCOBTLMUADENN-SNVBAGLBSA-N
XLogP4.34
TPSA46.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.39
LogP ≤ 54.34
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-[(1R)-1-cyclohexylethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The IUPAC name of 4-[(1R)-1-cyclohexylethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione (CID 53377524) is 4-[(1R)-1-cyclohexylethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione.
What is the SMILES notation for 4-[(1R)-1-cyclohexylethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The canonical SMILES for 4-[(1R)-1-cyclohexylethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is C[C@H](C1CCCCC1)n1c(-c2ccco2)n[nH]c1=S.
What is the InChIKey of 4-[(1R)-1-cyclohexylethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
The InChIKey is FZCOBTLMUADENN-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H19N3OS/c1-10(11-6-3-2-4-7-11)17-13(15-16-14(17)19)12-8-5-9-18-12/h5,8-11H,2-4,6-7H2,1H3,(H,16,19)/t10-/m1/s1.
What are the key properties of 4-[(1R)-1-cyclohexylethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione?
4-[(1R)-1-cyclohexylethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione has a molecular weight of 277.39 g/mol, XLogP of 4.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-cyclohexylethyl]-3-(furan-2-yl)-1H-1,2,4-triazole-5-thione is sourced from PubChem (CID 53377524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).