2-(1-butyltetrazol-5-yl)sulfanyl-1-(5-chloro-2-methoxyphenyl)ethanone

C14H17ClN4O2S — CID 3212955

IUPAC2-(1-butyltetrazol-5-yl)sulfanyl-1-(5-chloro-2-methoxyphenyl)ethanone
SMILESCCCCn1nnnc1SCC(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C14H17ClN4O2S/c1-3-4-7-19-14(16-17-18-19)22-9-12(20)11-8-10(15)5-6-13(11)21-2/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyGUUNEUKXRAWSTD-UHFFFAOYSA-N
MW340.84 g/mol
LogP3.11
Rot. Bonds8

About 2-(1-butyltetrazol-5-yl)sulfanyl-1-(5-chloro-2-methoxyphenyl)ethanone

2-(1-butyltetrazol-5-yl)sulfanyl-1-(5-chloro-2-methoxyphenyl)ethanone (PubChem CID 3212955) has the molecular formula C14H17ClN4O2S and a molecular weight of 340.84 g/mol. Its IUPAC name is 2-(1-butyltetrazol-5-yl)sulfanyl-1-(5-chloro-2-methoxyphenyl)ethanone.

Molecular Properties

Compound Name2-(1-butyltetrazol-5-yl)sulfanyl-1-(5-chloro-2-methoxyphenyl)ethanone
PubChem CID3212955
Molecular FormulaC14H17ClN4O2S
Molecular Weight340.84 g/mol
Exact Mass340.08
IUPAC Name2-(1-butyltetrazol-5-yl)sulfanyl-1-(5-chloro-2-methoxyphenyl)ethanone
SMILESCCCCn1nnnc1SCC(=O)c1cc(Cl)ccc1OC
InChIInChI=1S/C14H17ClN4O2S/c1-3-4-7-19-14(16-17-18-19)22-9-12(20)11-8-10(15)5-6-13(11)21-2/h5-6,8H,3-4,7,9H2,1-2H3
InChIKeyGUUNEUKXRAWSTD-UHFFFAOYSA-N
XLogP3.11
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-2-(1-methyltetrazol-5-yl)sulfanylethanone
CID 864613
1-(5-chloro-2-methoxyphenyl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1151025
1-(5-chloro-2-methoxyphenyl)hexan-1-one
CID 57310982
1-(5-chloro-2-methoxyphenyl)octan-1-one
CID 112698728
1-(2,5-dimethoxyphenyl)-2-[1-(thiophen-2-ylmethyl)tetrazol-5-yl]sulfanylethanone
CID 36987961
1-(5-chloro-2-methoxyphenyl)-2-(2-methylphenyl)sulfanylethanone
CID 66095674
1-(2-methoxy-5-methylphenyl)-2-[1-[[(2S)-oxolan-2-yl]methyl]tetrazol-5-yl]sulfanylethanone
CID 94797823
2-[[4-benzyl-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(5-chloro-2-methoxyphenyl)ethanone
CID 1163427
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
CID 2610082
2-(1-benzyltetrazol-5-yl)sulfanyl-1-(2,4-dimethoxyphenyl)ethanone
CID 18099111
1-(5-chloro-2-methoxyphenyl)-2-(3-fluorophenyl)sulfanylethanone
CID 66072256
1-(2,5-dimethoxyphenyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 649108

Frequently Asked Questions

What is the IUPAC name of 2-(1-butyltetrazol-5-yl)sulfanyl-1-(5-chloro-2-methoxyphenyl)ethanone?
The IUPAC name of 2-(1-butyltetrazol-5-yl)sulfanyl-1-(5-chloro-2-methoxyphenyl)ethanone (CID 3212955) is 2-(1-butyltetrazol-5-yl)sulfanyl-1-(5-chloro-2-methoxyphenyl)ethanone.
What is the SMILES notation for 2-(1-butyltetrazol-5-yl)sulfanyl-1-(5-chloro-2-methoxyphenyl)ethanone?
The canonical SMILES for 2-(1-butyltetrazol-5-yl)sulfanyl-1-(5-chloro-2-methoxyphenyl)ethanone is CCCCn1nnnc1SCC(=O)c1cc(Cl)ccc1OC.
What is the InChIKey of 2-(1-butyltetrazol-5-yl)sulfanyl-1-(5-chloro-2-methoxyphenyl)ethanone?
The InChIKey is GUUNEUKXRAWSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2S/c1-3-4-7-19-14(16-17-18-19)22-9-12(20)11-8-10(15)5-6-13(11)21-2/h5-6,8H,3-4,7,9H2,1-2H3.
What are the key properties of 2-(1-butyltetrazol-5-yl)sulfanyl-1-(5-chloro-2-methoxyphenyl)ethanone?
2-(1-butyltetrazol-5-yl)sulfanyl-1-(5-chloro-2-methoxyphenyl)ethanone has a molecular weight of 340.84 g/mol, XLogP of 3.11, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-butyltetrazol-5-yl)sulfanyl-1-(5-chloro-2-methoxyphenyl)ethanone is sourced from PubChem (CID 3212955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).