1-(cyclohex-3-en-1-ylmethyl)-4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine

C18H30N4OS — CID 126466102

IUPAC1-(cyclohex-3-en-1-ylmethyl)-4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
SMILESCOCCSc1nnc(C2CCN(CC3CC=CCC3)CC2)n1C
InChIInChI=1S/C18H30N4OS/c1-21-17(19-20-18(21)24-13-12-23-2)16-8-10-22(11-9-16)14-15-6-4-3-5-7-15/h3-4,15-16H,5-14H2,1-2H3
InChIKeyFRVPZLQVQZWPGW-UHFFFAOYSA-N
MW350.53 g/mol
LogP3.09
Rot. Bonds7

About 1-(cyclohex-3-en-1-ylmethyl)-4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine

1-(cyclohex-3-en-1-ylmethyl)-4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine (PubChem CID 126466102) has the molecular formula C18H30N4OS and a molecular weight of 350.53 g/mol. Its IUPAC name is 1-(cyclohex-3-en-1-ylmethyl)-4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine.

Molecular Properties

Compound Name1-(cyclohex-3-en-1-ylmethyl)-4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
PubChem CID126466102
Molecular FormulaC18H30N4OS
Molecular Weight350.53 g/mol
Exact Mass350.21
IUPAC Name1-(cyclohex-3-en-1-ylmethyl)-4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine
SMILESCOCCSc1nnc(C2CCN(CC3CC=CCC3)CC2)n1C
InChIInChI=1S/C18H30N4OS/c1-21-17(19-20-18(21)24-13-12-23-2)16-8-10-22(11-9-16)14-15-6-4-3-5-7-15/h3-4,15-16H,5-14H2,1-2H3
InChIKeyFRVPZLQVQZWPGW-UHFFFAOYSA-N
XLogP3.09
TPSA43.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine?
The IUPAC name of 1-(cyclohex-3-en-1-ylmethyl)-4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine (CID 126466102) is 1-(cyclohex-3-en-1-ylmethyl)-4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine.
What is the SMILES notation for 1-(cyclohex-3-en-1-ylmethyl)-4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine?
The canonical SMILES for 1-(cyclohex-3-en-1-ylmethyl)-4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine is COCCSc1nnc(C2CCN(CC3CC=CCC3)CC2)n1C.
What is the InChIKey of 1-(cyclohex-3-en-1-ylmethyl)-4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine?
The InChIKey is FRVPZLQVQZWPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4OS/c1-21-17(19-20-18(21)24-13-12-23-2)16-8-10-22(11-9-16)14-15-6-4-3-5-7-15/h3-4,15-16H,5-14H2,1-2H3.
What are the key properties of 1-(cyclohex-3-en-1-ylmethyl)-4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine?
1-(cyclohex-3-en-1-ylmethyl)-4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine has a molecular weight of 350.53 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohex-3-en-1-ylmethyl)-4-[5-(2-methoxyethylsulfanyl)-4-methyl-1,2,4-triazol-3-yl]piperidine is sourced from PubChem (CID 126466102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).