butyl 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate

C17H21N3O2S — CID 84601915

IUPACbutyl 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESC=CCn1c(SCC(=O)OCCCC)nnc1-c1ccccc1
InChIInChI=1S/C17H21N3O2S/c1-3-5-12-22-15(21)13-23-17-19-18-16(20(17)11-4-2)14-9-7-6-8-10-14/h4,6-10H,2-3,5,11-13H2,1H3
InChIKeyBAEJIEYOSMDZHC-UHFFFAOYSA-N
MW331.44 g/mol
LogP3.57
Rot. Bonds9

About butyl 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate

butyl 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate (PubChem CID 84601915) has the molecular formula C17H21N3O2S and a molecular weight of 331.44 g/mol. Its IUPAC name is butyl 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate.

Molecular Properties

Compound Namebutyl 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
PubChem CID84601915
Molecular FormulaC17H21N3O2S
Molecular Weight331.44 g/mol
Exact Mass331.14
IUPAC Namebutyl 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
SMILESC=CCn1c(SCC(=O)OCCCC)nnc1-c1ccccc1
InChIInChI=1S/C17H21N3O2S/c1-3-5-12-22-15(21)13-23-17-19-18-16(20(17)11-4-2)14-9-7-6-8-10-14/h4,6-10H,2-3,5,11-13H2,1H3
InChIKeyBAEJIEYOSMDZHC-UHFFFAOYSA-N
XLogP3.57
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze butyl 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[5-(5-methyl-4-phenylthiophen-3-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetate
CID 17307526
butyl 2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 78764261
N-pentan-3-yl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2602694
methyl (2S)-2-phenyl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 99609477
1-(4-methoxyphenyl)-3-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propan-2-one
CID 90366864
2-[[5-(4-butoxyphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19732779
N-butan-2-yl-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3388663
2-[[5-(4-methylphenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
CID 2043088
ethyl 2-[(4-benzyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 1151992
2-(4-chlorophenoxy)ethyl 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetate
CID 8655877
2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 3641292
N-(4-phenoxyphenyl)-2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2044752

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The IUPAC name of butyl 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate (CID 84601915) is butyl 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate.
What is the SMILES notation for butyl 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The canonical SMILES for butyl 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate is C=CCn1c(SCC(=O)OCCCC)nnc1-c1ccccc1.
What is the InChIKey of butyl 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
The InChIKey is BAEJIEYOSMDZHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2S/c1-3-5-12-22-15(21)13-23-17-19-18-16(20(17)11-4-2)14-9-7-6-8-10-14/h4,6-10H,2-3,5,11-13H2,1H3.
What are the key properties of butyl 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate?
butyl 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate has a molecular weight of 331.44 g/mol, XLogP of 3.57, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetate is sourced from PubChem (CID 84601915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).