cyclohexyl 2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

C18H25N3O4S — CID 653294

IUPACcyclohexyl 2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOCCCn1c(SCC(=O)OC2CCCCC2)nnc1-c1ccco1
InChIInChI=1S/C18H25N3O4S/c1-23-11-6-10-21-17(15-9-5-12-24-15)19-20-18(21)26-13-16(22)25-14-7-3-2-4-8-14/h5,9,12,14H,2-4,6-8,10-11,13H2,1H3
InChIKeyOTNSMZRSMCHOSW-UHFFFAOYSA-N
MW379.48 g/mol
LogP3.54
Rot. Bonds9

About cyclohexyl 2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate

cyclohexyl 2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 653294) has the molecular formula C18H25N3O4S and a molecular weight of 379.48 g/mol. Its IUPAC name is cyclohexyl 2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID653294
Molecular FormulaC18H25N3O4S
Molecular Weight379.48 g/mol
Exact Mass379.16
IUPAC Namecyclohexyl 2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCOCCCn1c(SCC(=O)OC2CCCCC2)nnc1-c1ccco1
InChIInChI=1S/C18H25N3O4S/c1-23-11-6-10-21-17(15-9-5-12-24-15)19-20-18(21)26-13-16(22)25-14-7-3-2-4-8-14/h5,9,12,14H,2-4,6-8,10-11,13H2,1H3
InChIKeyOTNSMZRSMCHOSW-UHFFFAOYSA-N
XLogP3.54
TPSA79.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze cyclohexyl 2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 653294) is cyclohexyl 2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is COCCCn1c(SCC(=O)OC2CCCCC2)nnc1-c1ccco1.
What is the InChIKey of cyclohexyl 2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is OTNSMZRSMCHOSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O4S/c1-23-11-6-10-21-17(15-9-5-12-24-15)19-20-18(21)26-13-16(22)25-14-7-3-2-4-8-14/h5,9,12,14H,2-4,6-8,10-11,13H2,1H3.
What are the key properties of cyclohexyl 2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
cyclohexyl 2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 379.48 g/mol, XLogP of 3.54, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[5-(furan-2-yl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 653294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).