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

C15H17N3O3S — CID 1106125

IUPAC2-[[4-(2-methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC=C(C)Cn1c(COc2ccccc2)nnc1SCC(=O)O
InChIInChI=1S/C15H17N3O3S/c1-11(2)8-18-13(9-21-12-6-4-3-5-7-12)16-17-15(18)22-10-14(19)20/h3-7H,1,8-10H2,2H3,(H,19,20)
InChIKeyNZVQSEPRNJZLRT-UHFFFAOYSA-N
MW319.39 g/mol
LogP2.61
Rot. Bonds8

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

2-[[4-(2-methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (PubChem CID 1106125) has the molecular formula C15H17N3O3S and a molecular weight of 319.39 g/mol. Its IUPAC name is 2-[[4-(2-methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
PubChem CID1106125
Molecular FormulaC15H17N3O3S
Molecular Weight319.39 g/mol
Exact Mass319.10
IUPAC Name2-[[4-(2-methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid
SMILESC=C(C)Cn1c(COc2ccccc2)nnc1SCC(=O)O
InChIInChI=1S/C15H17N3O3S/c1-11(2)8-18-13(9-21-12-6-4-3-5-7-12)16-17-15(18)22-10-14(19)20/h3-7H,1,8-10H2,2H3,(H,19,20)
InChIKeyNZVQSEPRNJZLRT-UHFFFAOYSA-N
XLogP2.61
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 6465814
4-[2-(4-Methyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethyl]-morpholine
CID 649947
6-Methyl-3-[(2-methylphenoxy)methyl]-5,6-dihydro[1,3]thiazolo[2,3-c][1,2,4]triazole
CID 4042187
2-(4-Cyclohexyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 644917
2-(4-Ethyl-5-o-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-piperidin-1-yl-ethanone
CID 647820
4-Methyl-3-[2-[[4-methyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]ethylsulfanyl]-5-(phenoxymethyl)-1,2,4-triazole
CID 648037
4-[2-(4-Methyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethyl]-morpholine
CID 648253
4-{2-[5-(4-Ethyl-phenoxymethyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-ethyl}-morpholine
CID 650049
2-(4-Methyl-5-p-tolyloxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-1-morpholin-4-yl-ethanone
CID 651637
(4-Allyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 654351
[4-Amino-5-(4-methoxy-phenoxymethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-acetic acid
CID 655265
(4-Amino-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetic acid
CID 656164

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The IUPAC name of 2-[[4-(2-methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid (CID 1106125) is 2-[[4-(2-methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid.
What is the SMILES notation for 2-[[4-(2-methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The canonical SMILES for 2-[[4-(2-methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is C=C(C)Cn1c(COc2ccccc2)nnc1SCC(=O)O.
What is the InChIKey of 2-[[4-(2-methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
The InChIKey is NZVQSEPRNJZLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O3S/c1-11(2)8-18-13(9-21-12-6-4-3-5-7-12)16-17-15(18)22-10-14(19)20/h3-7H,1,8-10H2,2H3,(H,19,20).
What are the key properties of 2-[[4-(2-methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid?
2-[[4-(2-methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid has a molecular weight of 319.39 g/mol, XLogP of 2.61, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetic acid is sourced from PubChem (CID 1106125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).