(2-chlorophenyl)methyl 2-(1-phenyltetrazol-5-yl)sulfanylacetate

C16H13ClN4O2S — CID 21216350

IUPAC(2-chlorophenyl)methyl 2-(1-phenyltetrazol-5-yl)sulfanylacetate
SMILESO=C(CSc1nnnn1-c1ccccc1)OCc1ccccc1Cl
InChIInChI=1S/C16H13ClN4O2S/c17-14-9-5-4-6-12(14)10-23-15(22)11-24-16-18-19-20-21(16)13-7-2-1-3-8-13/h1-9H,10-11H2
InChIKeyOBUQAEXUEPHDLH-UHFFFAOYSA-N
MW360.83 g/mol
LogP3.15
Rot. Bonds6

About (2-chlorophenyl)methyl 2-(1-phenyltetrazol-5-yl)sulfanylacetate

(2-chlorophenyl)methyl 2-(1-phenyltetrazol-5-yl)sulfanylacetate (PubChem CID 21216350) has the molecular formula C16H13ClN4O2S and a molecular weight of 360.83 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 2-(1-phenyltetrazol-5-yl)sulfanylacetate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 2-(1-phenyltetrazol-5-yl)sulfanylacetate
PubChem CID21216350
Molecular FormulaC16H13ClN4O2S
Molecular Weight360.83 g/mol
Exact Mass360.04
IUPAC Name(2-chlorophenyl)methyl 2-(1-phenyltetrazol-5-yl)sulfanylacetate
SMILESO=C(CSc1nnnn1-c1ccccc1)OCc1ccccc1Cl
InChIInChI=1S/C16H13ClN4O2S/c17-14-9-5-4-6-12(14)10-23-15(22)11-24-16-18-19-20-21(16)13-7-2-1-3-8-13/h1-9H,10-11H2
InChIKeyOBUQAEXUEPHDLH-UHFFFAOYSA-N
XLogP3.15
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.83
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
CID 3359421
1-(3-chlorophenyl)-5-[(2-chlorophenyl)methylsulfanyl]tetrazole
CID 833720
tert-butyl 3-(1-phenyltetrazol-5-yl)sulfanylpropanoate
CID 115580444
1-(2-chlorophenyl)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 7863721
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132797
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine;hydrochloride
CID 17333567
(2-methoxyphenyl)methyl 2-[1-(2,5-dimethylphenyl)tetrazol-5-yl]sulfanylacetate
CID 7567056
propan-2-yl 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetate
CID 47095765
N-(2,6-dichlorophenyl)-2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 4814771
methyl 2-[1-(4-carbamoylphenyl)tetrazol-5-yl]sulfanylacetate
CID 726072
4-[(1-phenyltetrazol-5-yl)sulfanylmethyl]benzamide
CID 27309581

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 2-(1-phenyltetrazol-5-yl)sulfanylacetate?
The IUPAC name of (2-chlorophenyl)methyl 2-(1-phenyltetrazol-5-yl)sulfanylacetate (CID 21216350) is (2-chlorophenyl)methyl 2-(1-phenyltetrazol-5-yl)sulfanylacetate.
What is the SMILES notation for (2-chlorophenyl)methyl 2-(1-phenyltetrazol-5-yl)sulfanylacetate?
The canonical SMILES for (2-chlorophenyl)methyl 2-(1-phenyltetrazol-5-yl)sulfanylacetate is O=C(CSc1nnnn1-c1ccccc1)OCc1ccccc1Cl.
What is the InChIKey of (2-chlorophenyl)methyl 2-(1-phenyltetrazol-5-yl)sulfanylacetate?
The InChIKey is OBUQAEXUEPHDLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN4O2S/c17-14-9-5-4-6-12(14)10-23-15(22)11-24-16-18-19-20-21(16)13-7-2-1-3-8-13/h1-9H,10-11H2.
What are the key properties of (2-chlorophenyl)methyl 2-(1-phenyltetrazol-5-yl)sulfanylacetate?
(2-chlorophenyl)methyl 2-(1-phenyltetrazol-5-yl)sulfanylacetate has a molecular weight of 360.83 g/mol, XLogP of 3.15, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 2-(1-phenyltetrazol-5-yl)sulfanylacetate is sourced from PubChem (CID 21216350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).