2-(1-butyltetrazol-5-yl)sulfanyl-1-(2,5-dimethoxyphenyl)ethanone

C15H20N4O3S — CID 3212956

IUPAC2-(1-butyltetrazol-5-yl)sulfanyl-1-(2,5-dimethoxyphenyl)ethanone
SMILESCCCCn1nnnc1SCC(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C15H20N4O3S/c1-4-5-8-19-15(16-17-18-19)23-10-13(20)12-9-11(21-2)6-7-14(12)22-3/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyXWHAMIZVBMWXNR-UHFFFAOYSA-N
MW336.42 g/mol
LogP2.47
Rot. Bonds9

About 2-(1-butyltetrazol-5-yl)sulfanyl-1-(2,5-dimethoxyphenyl)ethanone

2-(1-butyltetrazol-5-yl)sulfanyl-1-(2,5-dimethoxyphenyl)ethanone (PubChem CID 3212956) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 2-(1-butyltetrazol-5-yl)sulfanyl-1-(2,5-dimethoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1-butyltetrazol-5-yl)sulfanyl-1-(2,5-dimethoxyphenyl)ethanone
PubChem CID3212956
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name2-(1-butyltetrazol-5-yl)sulfanyl-1-(2,5-dimethoxyphenyl)ethanone
SMILESCCCCn1nnnc1SCC(=O)c1cc(OC)ccc1OC
InChIInChI=1S/C15H20N4O3S/c1-4-5-8-19-15(16-17-18-19)23-10-13(20)12-9-11(21-2)6-7-14(12)22-3/h6-7,9H,4-5,8,10H2,1-3H3
InChIKeyXWHAMIZVBMWXNR-UHFFFAOYSA-N
XLogP2.47
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(5-Chloro-2-methoxyphenyl)-2-(1-cyclopentyltetrazol-5-yl)sulfanylethanone
CID 651176
2-[(5-Cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-dimethoxyphenyl)ethanone
CID 652462
1-(2,5-Dimethoxy-phenyl)-2-(1-ethyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 653900
1-(2,5-Dimethoxy-phenyl)-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 654177
2-(1-Cyclohexyl-1H-tetrazol-5-ylsulfanyl)-1-(3-methoxy-phenyl)-ethanone
CID 1440817
1-(5-Chloro-2-methoxy-phenyl)-2-(1-cyclohexyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 1452205
2-(1-Ethyl-1H-tetrazol-5-ylsulfanyl)-1-(3-methoxy-phenyl)-ethanone
CID 1452222
2-(1-Butyl-1H-tetrazol-5-ylsulfanyl)-1-(5-chloro-2-methoxy-phenyl)-ethanone
CID 3212955
1-(2,5-Dimethoxy-phenyl)-2-(4-ethyl-5-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 646823
1-(2,5-Dimethoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 654501
1-(3-Methoxy-phenyl)-2-(1-methyl-1H-tetrazol-5-ylsulfanyl)-ethanone
CID 655955
1-(5-Chloro-2-methoxyphenyl)-2-(1-ethyltetrazol-5-yl)sulfanylethanone
CID 3212923

Frequently Asked Questions

What is the IUPAC name of 2-(1-butyltetrazol-5-yl)sulfanyl-1-(2,5-dimethoxyphenyl)ethanone?
The IUPAC name of 2-(1-butyltetrazol-5-yl)sulfanyl-1-(2,5-dimethoxyphenyl)ethanone (CID 3212956) is 2-(1-butyltetrazol-5-yl)sulfanyl-1-(2,5-dimethoxyphenyl)ethanone.
What is the SMILES notation for 2-(1-butyltetrazol-5-yl)sulfanyl-1-(2,5-dimethoxyphenyl)ethanone?
The canonical SMILES for 2-(1-butyltetrazol-5-yl)sulfanyl-1-(2,5-dimethoxyphenyl)ethanone is CCCCn1nnnc1SCC(=O)c1cc(OC)ccc1OC.
What is the InChIKey of 2-(1-butyltetrazol-5-yl)sulfanyl-1-(2,5-dimethoxyphenyl)ethanone?
The InChIKey is XWHAMIZVBMWXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-4-5-8-19-15(16-17-18-19)23-10-13(20)12-9-11(21-2)6-7-14(12)22-3/h6-7,9H,4-5,8,10H2,1-3H3.
What are the key properties of 2-(1-butyltetrazol-5-yl)sulfanyl-1-(2,5-dimethoxyphenyl)ethanone?
2-(1-butyltetrazol-5-yl)sulfanyl-1-(2,5-dimethoxyphenyl)ethanone has a molecular weight of 336.42 g/mol, XLogP of 2.47, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyltetrazol-5-yl)sulfanyl-1-(2,5-dimethoxyphenyl)ethanone is sourced from PubChem (CID 3212956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).