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

C15H16N3O3S- — CID 7385323

IUPAC2-[[4-(2-methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
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)/p-1
InChIKeyNZVQSEPRNJZLRT-UHFFFAOYSA-M
MW318.38 g/mol
LogP1.28
Rot. Bonds8

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

2-[[4-(2-methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (PubChem CID 7385323) has the molecular formula C15H16N3O3S- and a molecular weight of 318.38 g/mol. Its IUPAC name is 2-[[4-(2-methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.

Molecular Properties

Compound Name2-[[4-(2-methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
PubChem CID7385323
Molecular FormulaC15H16N3O3S-
Molecular Weight318.38 g/mol
Exact Mass318.09
IUPAC Name2-[[4-(2-methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
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)/p-1
InChIKeyNZVQSEPRNJZLRT-UHFFFAOYSA-M
XLogP1.28
TPSA80.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[4-(2-methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate with MolForge

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Related Compounds

2-[[4-benzyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6978187
3-(2-bromoprop-2-enylsulfanyl)-4-(3-methylbutyl)-5-(phenoxymethyl)-1,2,4-triazole
CID 52727884
2-[[4-benzyl-5-[(4-methoxyphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1154819
N-(2-tert-butylphenyl)-2-[[5-(phenoxymethyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 5162841
2-[[4-methyl-5-[(2-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 6952051
4-ethyl-3-methylsulfanyl-5-(phenoxymethyl)-1,2,4-triazole
CID 862964
2-[[4-(2-methylprop-2-enyl)-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 2191458
2-[[4-ethyl-5-[(4-propan-2-ylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 3572444
ethyl 2-[[4-benzyl-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 1135060
3-[[2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoic acid
CID 66521845
2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(furan-2-ylmethyl)acetamide
CID 1157627
2-[[4-ethyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2S)-2-methylcyclohexyl]acetamide
CID 126332825

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The IUPAC name of 2-[[4-(2-methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate (CID 7385323) is 2-[[4-(2-methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate.
What is the SMILES notation for 2-[[4-(2-methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
The canonical SMILES for 2-[[4-(2-methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate 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]acetate?
The InChIKey is NZVQSEPRNJZLRT-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of 2-[[4-(2-methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate?
2-[[4-(2-methylprop-2-enyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetate has a molecular weight of 318.38 g/mol, XLogP of 1.28, 8 rotatable bonds, 0 hydrogen bond donors, and 7 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]acetate is sourced from PubChem (CID 7385323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).