2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

C14H15N3O2S — CID 740955

IUPAC2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC=C(C)Cn1c(SCC(=O)O)nnc1-c1ccccc1
InChIInChI=1S/C14H15N3O2S/c1-10(2)8-17-13(11-6-4-3-5-7-11)15-16-14(17)20-9-12(18)19/h3-7H,1,8-9H2,2H3,(H,18,19)
InChIKeyBLIXVEGJBBELRE-UHFFFAOYSA-N
MW289.36 g/mol
LogP2.70
Rot. Bonds6

About 2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid

2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 740955) has the molecular formula C14H15N3O2S and a molecular weight of 289.36 g/mol. Its IUPAC name is 2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID740955
Molecular FormulaC14H15N3O2S
Molecular Weight289.36 g/mol
Exact Mass289.09
IUPAC Name2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC=C(C)Cn1c(SCC(=O)O)nnc1-c1ccccc1
InChIInChI=1S/C14H15N3O2S/c1-10(2)8-17-13(11-6-4-3-5-7-11)15-16-14(17)20-9-12(18)19/h3-7H,1,8-9H2,2H3,(H,18,19)
InChIKeyBLIXVEGJBBELRE-UHFFFAOYSA-N
XLogP2.70
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 740955) is 2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is C=C(C)Cn1c(SCC(=O)O)nnc1-c1ccccc1.
What is the InChIKey of 2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is BLIXVEGJBBELRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2S/c1-10(2)8-17-13(11-6-4-3-5-7-11)15-16-14(17)20-9-12(18)19/h3-7H,1,8-9H2,2H3,(H,18,19).
What are the key properties of 2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 289.36 g/mol, XLogP of 2.70, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylprop-2-enyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 740955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).