methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate

C13H14N4O2S — CID 26388915

IUPACmethyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnnn2C2CC2)cc1
InChIInChI=1S/C13H14N4O2S/c1-19-12(18)10-4-2-9(3-5-10)8-20-13-14-15-16-17(13)11-6-7-11/h2-5,11H,6-8H2,1H3
InChIKeyLUYAYDHLHBQQQH-UHFFFAOYSA-N
MW290.35 g/mol
LogP2.09
Rot. Bonds5

About methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate

methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate (PubChem CID 26388915) has the molecular formula C13H14N4O2S and a molecular weight of 290.35 g/mol. Its IUPAC name is methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate
PubChem CID26388915
Molecular FormulaC13H14N4O2S
Molecular Weight290.35 g/mol
Exact Mass290.08
IUPAC Namemethyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate
SMILESCOC(=O)c1ccc(CSc2nnnn2C2CC2)cc1
InChIInChI=1S/C13H14N4O2S/c1-19-12(18)10-4-2-9(3-5-10)8-20-13-14-15-16-17(13)11-6-7-11/h2-5,11H,6-8H2,1H3
InChIKeyLUYAYDHLHBQQQH-UHFFFAOYSA-N
XLogP2.09
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.35
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[[[2-(1-cyclopentyltetrazol-5-yl)sulfanylacetyl]amino]methyl]benzoate
CID 27094020
2-[4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]phenyl]propanoic acid
CID 105345079
1-cyclopropyl-5-[(4-phenylphenyl)methylsulfanyl]tetrazole
CID 9450968
methyl 4-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 2417313
1-cyclopropyl-5-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]tetrazole
CID 39536267
methyl 2-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]furan-3-carboxylate
CID 24620978
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
CID 18098942
1-cyclopropyl-5-[(3,4-dichlorophenyl)methylsulfanyl]tetrazole
CID 47124307
[4-[(1-cyclopentyltetrazol-5-yl)sulfanylmethyl]phenyl]methanamine
CID 43530530
methyl 4-[(1-cyclopentyl-4,5-dimethylimidazol-2-yl)sulfanylmethyl]benzoate
CID 7492126
methyl 4-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoate
CID 7648774
methyl 4-[(1-cyclopropyl-5-phenylimidazol-2-yl)sulfanylmethyl]benzoate
CID 18267471

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate?
The IUPAC name of methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate (CID 26388915) is methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate.
What is the SMILES notation for methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate?
The canonical SMILES for methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate is COC(=O)c1ccc(CSc2nnnn2C2CC2)cc1.
What is the InChIKey of methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate?
The InChIKey is LUYAYDHLHBQQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O2S/c1-19-12(18)10-4-2-9(3-5-10)8-20-13-14-15-16-17(13)11-6-7-11/h2-5,11H,6-8H2,1H3.
What are the key properties of methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate?
methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate has a molecular weight of 290.35 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1-cyclopropyltetrazol-5-yl)sulfanylmethyl]benzoate is sourced from PubChem (CID 26388915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).