butyl 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate

C15H20N4O2S — CID 84602659

IUPACbutyl 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
SMILESCCCCOC(=O)CSc1nnnn1-c1ccc(C)cc1C
InChIInChI=1S/C15H20N4O2S/c1-4-5-8-21-14(20)10-22-15-16-17-18-19(15)13-7-6-11(2)9-12(13)3/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyXGGXODCYBGNRPV-UHFFFAOYSA-N
MW320.42 g/mol
LogP2.71
Rot. Bonds7

About butyl 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate

butyl 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate (PubChem CID 84602659) has the molecular formula C15H20N4O2S and a molecular weight of 320.42 g/mol. Its IUPAC name is butyl 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate.

Molecular Properties

Compound Namebutyl 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
PubChem CID84602659
Molecular FormulaC15H20N4O2S
Molecular Weight320.42 g/mol
Exact Mass320.13
IUPAC Namebutyl 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
SMILESCCCCOC(=O)CSc1nnnn1-c1ccc(C)cc1C
InChIInChI=1S/C15H20N4O2S/c1-4-5-8-21-14(20)10-22-15-16-17-18-19(15)13-7-6-11(2)9-12(13)3/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyXGGXODCYBGNRPV-UHFFFAOYSA-N
XLogP2.71
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.42
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 858448
(2,5-dimethylphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567048
[2-(2,5-dimethylphenyl)-2-oxoethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566870
2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-ethylacetamide
CID 8691768
N-[2-(4-bromophenoxy)ethyl]-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-methylacetamide
CID 37284762
4-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylbutan-1-ol
CID 110931313
1-(3,4-dimethoxyphenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2485459
1-(3-bromophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7674908
[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 11899218
1-(2,4-dimethylphenyl)-5-[2-(4-fluorophenoxy)ethylsulfanyl]tetrazole
CID 4811763
4-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 3626261
[2-oxo-2-(pentan-3-ylamino)ethyl] 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7566921

Frequently Asked Questions

What is the IUPAC name of butyl 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
The IUPAC name of butyl 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate (CID 84602659) is butyl 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate.
What is the SMILES notation for butyl 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
The canonical SMILES for butyl 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate is CCCCOC(=O)CSc1nnnn1-c1ccc(C)cc1C.
What is the InChIKey of butyl 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
The InChIKey is XGGXODCYBGNRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2S/c1-4-5-8-21-14(20)10-22-15-16-17-18-19(15)13-7-6-11(2)9-12(13)3/h6-7,9H,4-5,8,10H2,1-3H3.
What are the key properties of butyl 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate?
butyl 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate has a molecular weight of 320.42 g/mol, XLogP of 2.71, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetate is sourced from PubChem (CID 84602659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).