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

C15H19N3O3S — CID 855760

IUPACcyclohexyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCn1c(SCC(=O)OC2CCCCC2)nnc1-c1ccco1
InChIInChI=1S/C15H19N3O3S/c1-18-14(12-8-5-9-20-12)16-17-15(18)22-10-13(19)21-11-6-3-2-4-7-11/h5,8-9,11H,2-4,6-7,10H2,1H3
InChIKeyVAQQRBIDIDOQNX-UHFFFAOYSA-N
MW321.40 g/mol
LogP3.04
Rot. Bonds5

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

cyclohexyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 855760) has the molecular formula C15H19N3O3S and a molecular weight of 321.40 g/mol. Its IUPAC name is cyclohexyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Namecyclohexyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID855760
Molecular FormulaC15H19N3O3S
Molecular Weight321.40 g/mol
Exact Mass321.11
IUPAC Namecyclohexyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate
SMILESCn1c(SCC(=O)OC2CCCCC2)nnc1-c1ccco1
InChIInChI=1S/C15H19N3O3S/c1-18-14(12-8-5-9-20-12)16-17-15(18)22-10-13(19)21-11-6-3-2-4-7-11/h5,8-9,11H,2-4,6-7,10H2,1H3
InChIKeyVAQQRBIDIDOQNX-UHFFFAOYSA-N
XLogP3.04
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.40
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of cyclohexyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 855760) is cyclohexyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for cyclohexyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for cyclohexyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is Cn1c(SCC(=O)OC2CCCCC2)nnc1-c1ccco1.
What is the InChIKey of cyclohexyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
The InChIKey is VAQQRBIDIDOQNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3S/c1-18-14(12-8-5-9-20-12)16-17-15(18)22-10-13(19)21-11-6-3-2-4-7-11/h5,8-9,11H,2-4,6-7,10H2,1H3.
What are the key properties of cyclohexyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate?
cyclohexyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 321.40 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 2-[[5-(furan-2-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetate is sourced from PubChem (CID 855760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).