3-[(E)-3-methyl-5-(4-pentyltriazol-1-yl)pent-2-enyl]sulfanylpropanoic acid

C16H27N3O2S — CID 70688090

IUPAC3-[(E)-3-methyl-5-(4-pentyltriazol-1-yl)pent-2-enyl]sulfanylpropanoic acid
SMILESCCCCCc1cn(CC/C(C)=C/CSCCC(=O)O)nn1
InChIInChI=1S/C16H27N3O2S/c1-3-4-5-6-15-13-19(18-17-15)10-7-14(2)8-11-22-12-9-16(20)21/h8,13H,3-7,9-12H2,1-2H3,(H,20,21)/b14-8+
InChIKeyJWQHMZXDHSQJKW-RIYZIHGNSA-N
MW325.48 g/mol
LogP3.56
Rot. Bonds12

About 3-[(E)-3-methyl-5-(4-pentyltriazol-1-yl)pent-2-enyl]sulfanylpropanoic acid

3-[(E)-3-methyl-5-(4-pentyltriazol-1-yl)pent-2-enyl]sulfanylpropanoic acid (PubChem CID 70688090) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is 3-[(E)-3-methyl-5-(4-pentyltriazol-1-yl)pent-2-enyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[(E)-3-methyl-5-(4-pentyltriazol-1-yl)pent-2-enyl]sulfanylpropanoic acid
PubChem CID70688090
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name3-[(E)-3-methyl-5-(4-pentyltriazol-1-yl)pent-2-enyl]sulfanylpropanoic acid
SMILESCCCCCc1cn(CC/C(C)=C/CSCCC(=O)O)nn1
InChIInChI=1S/C16H27N3O2S/c1-3-4-5-6-15-13-19(18-17-15)10-7-14(2)8-11-22-12-9-16(20)21/h8,13H,3-7,9-12H2,1-2H3,(H,20,21)/b14-8+
InChIKeyJWQHMZXDHSQJKW-RIYZIHGNSA-N
XLogP3.56
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-[(E)-3-methyl-5-(4-pentyltriazol-1-yl)pent-2-enyl]sulfanylpropanoic acid?
The IUPAC name of 3-[(E)-3-methyl-5-(4-pentyltriazol-1-yl)pent-2-enyl]sulfanylpropanoic acid (CID 70688090) is 3-[(E)-3-methyl-5-(4-pentyltriazol-1-yl)pent-2-enyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[(E)-3-methyl-5-(4-pentyltriazol-1-yl)pent-2-enyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[(E)-3-methyl-5-(4-pentyltriazol-1-yl)pent-2-enyl]sulfanylpropanoic acid is CCCCCc1cn(CC/C(C)=C/CSCCC(=O)O)nn1.
What is the InChIKey of 3-[(E)-3-methyl-5-(4-pentyltriazol-1-yl)pent-2-enyl]sulfanylpropanoic acid?
The InChIKey is JWQHMZXDHSQJKW-RIYZIHGNSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-3-4-5-6-15-13-19(18-17-15)10-7-14(2)8-11-22-12-9-16(20)21/h8,13H,3-7,9-12H2,1-2H3,(H,20,21)/b14-8+.
What are the key properties of 3-[(E)-3-methyl-5-(4-pentyltriazol-1-yl)pent-2-enyl]sulfanylpropanoic acid?
3-[(E)-3-methyl-5-(4-pentyltriazol-1-yl)pent-2-enyl]sulfanylpropanoic acid has a molecular weight of 325.48 g/mol, XLogP of 3.56, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-methyl-5-(4-pentyltriazol-1-yl)pent-2-enyl]sulfanylpropanoic acid is sourced from PubChem (CID 70688090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).