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

C16H27N3O2S — CID 70685953

IUPAC3-[(E)-3-methyl-5-[4-(3-methylbutyl)triazol-1-yl]pent-2-enyl]sulfanylpropanoic acid
SMILESC/C(=C\CSCCC(=O)O)CCn1cc(CCC(C)C)nn1
InChIInChI=1S/C16H27N3O2S/c1-13(2)4-5-15-12-19(18-17-15)9-6-14(3)7-10-22-11-8-16(20)21/h7,12-13H,4-6,8-11H2,1-3H3,(H,20,21)/b14-7+
InChIKeyHNSJUAKIIVDVHA-VGOFMYFVSA-N
MW325.48 g/mol
LogP3.41
Rot. Bonds11

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

3-[(E)-3-methyl-5-[4-(3-methylbutyl)triazol-1-yl]pent-2-enyl]sulfanylpropanoic acid (PubChem CID 70685953) has the molecular formula C16H27N3O2S and a molecular weight of 325.48 g/mol. Its IUPAC name is 3-[(E)-3-methyl-5-[4-(3-methylbutyl)triazol-1-yl]pent-2-enyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name3-[(E)-3-methyl-5-[4-(3-methylbutyl)triazol-1-yl]pent-2-enyl]sulfanylpropanoic acid
PubChem CID70685953
Molecular FormulaC16H27N3O2S
Molecular Weight325.48 g/mol
Exact Mass325.18
IUPAC Name3-[(E)-3-methyl-5-[4-(3-methylbutyl)triazol-1-yl]pent-2-enyl]sulfanylpropanoic acid
SMILESC/C(=C\CSCCC(=O)O)CCn1cc(CCC(C)C)nn1
InChIInChI=1S/C16H27N3O2S/c1-13(2)4-5-15-12-19(18-17-15)9-6-14(3)7-10-22-11-8-16(20)21/h7,12-13H,4-6,8-11H2,1-3H3,(H,20,21)/b14-7+
InChIKeyHNSJUAKIIVDVHA-VGOFMYFVSA-N
XLogP3.41
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.48
LogP ≤ 53.41
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-(3-methylbutyl)triazol-1-yl]pent-2-enyl]sulfanylpropanoic acid?
The IUPAC name of 3-[(E)-3-methyl-5-[4-(3-methylbutyl)triazol-1-yl]pent-2-enyl]sulfanylpropanoic acid (CID 70685953) is 3-[(E)-3-methyl-5-[4-(3-methylbutyl)triazol-1-yl]pent-2-enyl]sulfanylpropanoic acid.
What is the SMILES notation for 3-[(E)-3-methyl-5-[4-(3-methylbutyl)triazol-1-yl]pent-2-enyl]sulfanylpropanoic acid?
The canonical SMILES for 3-[(E)-3-methyl-5-[4-(3-methylbutyl)triazol-1-yl]pent-2-enyl]sulfanylpropanoic acid is C/C(=C\CSCCC(=O)O)CCn1cc(CCC(C)C)nn1.
What is the InChIKey of 3-[(E)-3-methyl-5-[4-(3-methylbutyl)triazol-1-yl]pent-2-enyl]sulfanylpropanoic acid?
The InChIKey is HNSJUAKIIVDVHA-VGOFMYFVSA-N. The full InChI is InChI=1S/C16H27N3O2S/c1-13(2)4-5-15-12-19(18-17-15)9-6-14(3)7-10-22-11-8-16(20)21/h7,12-13H,4-6,8-11H2,1-3H3,(H,20,21)/b14-7+.
What are the key properties of 3-[(E)-3-methyl-5-[4-(3-methylbutyl)triazol-1-yl]pent-2-enyl]sulfanylpropanoic acid?
3-[(E)-3-methyl-5-[4-(3-methylbutyl)triazol-1-yl]pent-2-enyl]sulfanylpropanoic acid has a molecular weight of 325.48 g/mol, XLogP of 3.41, 11 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-(3-methylbutyl)triazol-1-yl]pent-2-enyl]sulfanylpropanoic acid is sourced from PubChem (CID 70685953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).