4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine

C18H28N6S — CID 72874958

IUPAC4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine
SMILESCSCCCN1CCC(c2nnc(Cn3ccnc3)n2C2CC2)CC1
InChIInChI=1S/C18H28N6S/c1-25-12-2-8-22-9-5-15(6-10-22)18-21-20-17(24(18)16-3-4-16)13-23-11-7-19-14-23/h7,11,14-16H,2-6,8-10,12-13H2,1H3
InChIKeyGUNGGCBVOVHCKV-UHFFFAOYSA-N
MW360.53 g/mol
LogP2.79
Rot. Bonds8

About 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine

4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine (PubChem CID 72874958) has the molecular formula C18H28N6S and a molecular weight of 360.53 g/mol. Its IUPAC name is 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine.

Molecular Properties

Compound Name4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine
PubChem CID72874958
Molecular FormulaC18H28N6S
Molecular Weight360.53 g/mol
Exact Mass360.21
IUPAC Name4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine
SMILESCSCCCN1CCC(c2nnc(Cn3ccnc3)n2C2CC2)CC1
InChIInChI=1S/C18H28N6S/c1-25-12-2-8-22-9-5-15(6-10-22)18-21-20-17(24(18)16-3-4-16)13-23-11-7-19-14-23/h7,11,14-16H,2-6,8-10,12-13H2,1H3
InChIKeyGUNGGCBVOVHCKV-UHFFFAOYSA-N
XLogP2.79
TPSA51.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine?
The IUPAC name of 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine (CID 72874958) is 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine.
What is the SMILES notation for 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine?
The canonical SMILES for 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine is CSCCCN1CCC(c2nnc(Cn3ccnc3)n2C2CC2)CC1.
What is the InChIKey of 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine?
The InChIKey is GUNGGCBVOVHCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N6S/c1-25-12-2-8-22-9-5-15(6-10-22)18-21-20-17(24(18)16-3-4-16)13-23-11-7-19-14-23/h7,11,14-16H,2-6,8-10,12-13H2,1H3.
What are the key properties of 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine?
4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine has a molecular weight of 360.53 g/mol, XLogP of 2.79, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]-1-(3-methylsulfanylpropyl)piperidine is sourced from PubChem (CID 72874958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).