5-ethyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfanyl]-1H-1,2,4-triazole

C13H23N3OS — CID 52635167

IUPAC5-ethyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfanyl]-1H-1,2,4-triazole
SMILESCCc1nc(SCCO[C@H]2CCCC[C@H]2C)n[nH]1
InChIInChI=1S/C13H23N3OS/c1-3-12-14-13(16-15-12)18-9-8-17-11-7-5-4-6-10(11)2/h10-11H,3-9H2,1-2H3,(H,14,15,16)/t10-,11+/m1/s1
InChIKeyHJBMPOSKCOHSHM-MNOVXSKESA-N
MW269.41 g/mol
LogP3.05
Rot. Bonds6

About 5-ethyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfanyl]-1H-1,2,4-triazole

5-ethyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfanyl]-1H-1,2,4-triazole (PubChem CID 52635167) has the molecular formula C13H23N3OS and a molecular weight of 269.41 g/mol. Its IUPAC name is 5-ethyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfanyl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-ethyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfanyl]-1H-1,2,4-triazole
PubChem CID52635167
Molecular FormulaC13H23N3OS
Molecular Weight269.41 g/mol
Exact Mass269.16
IUPAC Name5-ethyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfanyl]-1H-1,2,4-triazole
SMILESCCc1nc(SCCO[C@H]2CCCC[C@H]2C)n[nH]1
InChIInChI=1S/C13H23N3OS/c1-3-12-14-13(16-15-12)18-9-8-17-11-7-5-4-6-10(11)2/h10-11H,3-9H2,1-2H3,(H,14,15,16)/t10-,11+/m1/s1
InChIKeyHJBMPOSKCOHSHM-MNOVXSKESA-N
XLogP3.05
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfanyl]-1H-1,2,4-triazole?
The IUPAC name of 5-ethyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfanyl]-1H-1,2,4-triazole (CID 52635167) is 5-ethyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfanyl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-ethyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfanyl]-1H-1,2,4-triazole?
The canonical SMILES for 5-ethyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfanyl]-1H-1,2,4-triazole is CCc1nc(SCCO[C@H]2CCCC[C@H]2C)n[nH]1.
What is the InChIKey of 5-ethyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfanyl]-1H-1,2,4-triazole?
The InChIKey is HJBMPOSKCOHSHM-MNOVXSKESA-N. The full InChI is InChI=1S/C13H23N3OS/c1-3-12-14-13(16-15-12)18-9-8-17-11-7-5-4-6-10(11)2/h10-11H,3-9H2,1-2H3,(H,14,15,16)/t10-,11+/m1/s1.
What are the key properties of 5-ethyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfanyl]-1H-1,2,4-triazole?
5-ethyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfanyl]-1H-1,2,4-triazole has a molecular weight of 269.41 g/mol, XLogP of 3.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-3-[2-[(1S,2R)-2-methylcyclohexyl]oxyethylsulfanyl]-1H-1,2,4-triazole is sourced from PubChem (CID 52635167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).