2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2-methylphenyl)ethanone

C13H14N4OS — CID 43802399

IUPAC2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2-methylphenyl)ethanone
SMILESCc1ccccc1C(=O)CSc1nnnn1C1CC1
InChIInChI=1S/C13H14N4OS/c1-9-4-2-3-5-11(9)12(18)8-19-13-14-15-16-17(13)10-6-7-10/h2-5,10H,6-8H2,1H3
InChIKeyLYZGJUHPUOYYRT-UHFFFAOYSA-N
MW274.35 g/mol
LogP2.29
Rot. Bonds5

About 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2-methylphenyl)ethanone

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2-methylphenyl)ethanone (PubChem CID 43802399) has the molecular formula C13H14N4OS and a molecular weight of 274.35 g/mol. Its IUPAC name is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2-methylphenyl)ethanone
PubChem CID43802399
Molecular FormulaC13H14N4OS
Molecular Weight274.35 g/mol
Exact Mass274.09
IUPAC Name2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2-methylphenyl)ethanone
SMILESCc1ccccc1C(=O)CSc1nnnn1C1CC1
InChIInChI=1S/C13H14N4OS/c1-9-4-2-3-5-11(9)12(18)8-19-13-14-15-16-17(13)10-6-7-10/h2-5,10H,6-8H2,1H3
InChIKeyLYZGJUHPUOYYRT-UHFFFAOYSA-N
XLogP2.29
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.35
LogP ≤ 52.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2-methoxyphenyl)ethanone
CID 18098938
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,4-dimethylphenyl)ethanone
CID 5116710
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(2,5-dimethylphenyl)ethanone
CID 1452203
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 27096227
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(1,2,5-trimethylpyrrol-3-yl)ethanone
CID 27096329
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2,5-dichlorophenyl)ethanone
CID 43231253
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-phenoxyphenyl)ethanone
CID 38841877
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(4-iodophenyl)ethanone
CID 27096704
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3-fluorophenyl)ethanone
CID 43231278
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
CID 18098942
2-(1-cyclopentyltetrazol-5-yl)sulfanyl-1-(1-ethyl-2,5-dimethylpyrrol-3-yl)ethanone
CID 9207954
1-(1-cyclopropyltetrazol-5-yl)sulfanyl-3,3-dimethylbutan-2-one
CID 43231239

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2-methylphenyl)ethanone?
The IUPAC name of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2-methylphenyl)ethanone (CID 43802399) is 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2-methylphenyl)ethanone.
What is the SMILES notation for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2-methylphenyl)ethanone?
The canonical SMILES for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2-methylphenyl)ethanone is Cc1ccccc1C(=O)CSc1nnnn1C1CC1.
What is the InChIKey of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2-methylphenyl)ethanone?
The InChIKey is LYZGJUHPUOYYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4OS/c1-9-4-2-3-5-11(9)12(18)8-19-13-14-15-16-17(13)10-6-7-10/h2-5,10H,6-8H2,1H3.
What are the key properties of 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2-methylphenyl)ethanone?
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2-methylphenyl)ethanone has a molecular weight of 274.35 g/mol, XLogP of 2.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(2-methylphenyl)ethanone is sourced from PubChem (CID 43802399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).