(3-chlorophenyl) 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate

C13H13ClN4O2S — CID 87044222

IUPAC(3-chlorophenyl) 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate
SMILESCC(Sc1nnnn1C1CC1)C(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C13H13ClN4O2S/c1-8(12(19)20-11-4-2-3-9(14)7-11)21-13-15-16-17-18(13)10-5-6-10/h2-4,7-8,10H,5-6H2,1H3
InChIKeyINGGLEOMIDEMGH-UHFFFAOYSA-N
MW324.79 g/mol
LogP2.75
Rot. Bonds5

About (3-chlorophenyl) 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate

(3-chlorophenyl) 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate (PubChem CID 87044222) has the molecular formula C13H13ClN4O2S and a molecular weight of 324.79 g/mol. Its IUPAC name is (3-chlorophenyl) 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate.

Molecular Properties

Compound Name(3-chlorophenyl) 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate
PubChem CID87044222
Molecular FormulaC13H13ClN4O2S
Molecular Weight324.79 g/mol
Exact Mass324.04
IUPAC Name(3-chlorophenyl) 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate
SMILESCC(Sc1nnnn1C1CC1)C(=O)Oc1cccc(Cl)c1
InChIInChI=1S/C13H13ClN4O2S/c1-8(12(19)20-11-4-2-3-9(14)7-11)21-13-15-16-17-18(13)10-5-6-10/h2-4,7-8,10H,5-6H2,1H3
InChIKeyINGGLEOMIDEMGH-UHFFFAOYSA-N
XLogP2.75
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.79
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[methyl(propan-2-ylcarbamoyl)amino]phenyl] 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate
CID 55974525
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2,3-dichlorophenyl)propanamide
CID 51245048
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2-propan-2-ylphenyl)propanamide
CID 24519960
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-N-(2,5-dichlorophenyl)propanamide
CID 46639260
N-[2-(3-chlorophenoxy)ethyl]-2-(1-cyclopropyltetrazol-5-yl)sulfanylacetamide
CID 47037001
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-phenylpropan-1-one
CID 55441518
2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 51258990
5-[1-(2-chlorophenyl)ethylsulfanyl]-1-cyclopropyltetrazole
CID 47124356
2-(1-cyclohexyltetrazol-5-yl)sulfanyl-1-(3,4-difluorophenyl)propan-1-one
CID 16570689
(2S)-N-(4-acetamidophenyl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanamide
CID 27096067
(2S)-2-(1-cyclopropyltetrazol-5-yl)sulfanyl-N-(2-phenylethyl)propanamide
CID 27096965
N-(2-cyanophenyl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanamide
CID 46642061

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl) 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate?
The IUPAC name of (3-chlorophenyl) 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate (CID 87044222) is (3-chlorophenyl) 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate.
What is the SMILES notation for (3-chlorophenyl) 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate?
The canonical SMILES for (3-chlorophenyl) 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate is CC(Sc1nnnn1C1CC1)C(=O)Oc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl) 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate?
The InChIKey is INGGLEOMIDEMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2S/c1-8(12(19)20-11-4-2-3-9(14)7-11)21-13-15-16-17-18(13)10-5-6-10/h2-4,7-8,10H,5-6H2,1H3.
What are the key properties of (3-chlorophenyl) 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate?
(3-chlorophenyl) 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate has a molecular weight of 324.79 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl) 2-(1-cyclopropyltetrazol-5-yl)sulfanylpropanoate is sourced from PubChem (CID 87044222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).