1-(cyclohexylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine

C18H30N4S — CID 45208717

IUPAC1-(cyclohexylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine
SMILESC=CCSc1nnc(C2CCCN(CC3CCCCC3)C2)n1C
InChIInChI=1S/C18H30N4S/c1-3-12-23-18-20-19-17(21(18)2)16-10-7-11-22(14-16)13-15-8-5-4-6-9-15/h3,15-16H,1,4-14H2,2H3
InChIKeyPMHLEKSKUASVLM-UHFFFAOYSA-N
MW334.53 g/mol
LogP3.85
Rot. Bonds6

About 1-(cyclohexylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine

1-(cyclohexylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine (PubChem CID 45208717) has the molecular formula C18H30N4S and a molecular weight of 334.53 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine
PubChem CID45208717
Molecular FormulaC18H30N4S
Molecular Weight334.53 g/mol
Exact Mass334.22
IUPAC Name1-(cyclohexylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine
SMILESC=CCSc1nnc(C2CCCN(CC3CCCCC3)C2)n1C
InChIInChI=1S/C18H30N4S/c1-3-12-23-18-20-19-17(21(18)2)16-10-7-11-22(14-16)13-15-8-5-4-6-9-15/h3,15-16H,1,4-14H2,2H3
InChIKeyPMHLEKSKUASVLM-UHFFFAOYSA-N
XLogP3.85
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine?
The IUPAC name of 1-(cyclohexylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine (CID 45208717) is 1-(cyclohexylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine.
What is the SMILES notation for 1-(cyclohexylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine?
The canonical SMILES for 1-(cyclohexylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine is C=CCSc1nnc(C2CCCN(CC3CCCCC3)C2)n1C.
What is the InChIKey of 1-(cyclohexylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine?
The InChIKey is PMHLEKSKUASVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4S/c1-3-12-23-18-20-19-17(21(18)2)16-10-7-11-22(14-16)13-15-8-5-4-6-9-15/h3,15-16H,1,4-14H2,2H3.
What are the key properties of 1-(cyclohexylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine?
1-(cyclohexylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine has a molecular weight of 334.53 g/mol, XLogP of 3.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-3-(4-methyl-5-prop-2-enylsulfanyl-1,2,4-triazol-3-yl)piperidine is sourced from PubChem (CID 45208717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).