propan-2-yl 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetate

C12H13ClN4O2S — CID 47095765

IUPACpropan-2-yl 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetate
SMILESCC(C)OC(=O)CSc1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN4O2S/c1-8(2)19-11(18)7-20-12-14-15-16-17(12)10-5-3-9(13)4-6-10/h3-6,8H,7H2,1-2H3
InChIKeyBASDGEMFJZINKG-UHFFFAOYSA-N
MW312.78 g/mol
LogP2.36
Rot. Bonds5

About propan-2-yl 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetate

propan-2-yl 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetate (PubChem CID 47095765) has the molecular formula C12H13ClN4O2S and a molecular weight of 312.78 g/mol. Its IUPAC name is propan-2-yl 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetate.

Molecular Properties

Compound Namepropan-2-yl 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetate
PubChem CID47095765
Molecular FormulaC12H13ClN4O2S
Molecular Weight312.78 g/mol
Exact Mass312.04
IUPAC Namepropan-2-yl 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetate
SMILESCC(C)OC(=O)CSc1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C12H13ClN4O2S/c1-8(2)19-11(18)7-20-12-14-15-16-17(12)10-5-3-9(13)4-6-10/h3-6,8H,7H2,1-2H3
InChIKeyBASDGEMFJZINKG-UHFFFAOYSA-N
XLogP2.36
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze propan-2-yl 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(4-propan-2-ylphenyl)ethanone
CID 9360103
1-(4-chlorophenyl)-5-(2-methylprop-2-enylsulfanyl)tetrazole
CID 47095766
methyl (2S)-2-[[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-4-methylpentanoate
CID 8684113
N-benzyl-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-propan-2-ylacetamide
CID 2610178
1-(4-chlorophenyl)-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylethanone
CID 2615952
N-[(4-chlorophenyl)methyl]-2-[1-(4-propan-2-ylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7561413
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2,6-di(propan-2-yl)phenyl]acetamide
CID 16535769
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-cyclopropyl-N-(2-methylpropyl)acetamide
CID 87018514
N-(4-acetamidophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 1405245
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-1-(3,4-dimethoxyphenyl)ethanone
CID 2610082
2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(3-methylbutylcarbamoyl)acetamide
CID 2610241
1-(azepan-1-yl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
CID 3996030

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetate?
The IUPAC name of propan-2-yl 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetate (CID 47095765) is propan-2-yl 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetate.
What is the SMILES notation for propan-2-yl 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetate?
The canonical SMILES for propan-2-yl 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetate is CC(C)OC(=O)CSc1nnnn1-c1ccc(Cl)cc1.
What is the InChIKey of propan-2-yl 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetate?
The InChIKey is BASDGEMFJZINKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2S/c1-8(2)19-11(18)7-20-12-14-15-16-17(12)10-5-3-9(13)4-6-10/h3-6,8H,7H2,1-2H3.
What are the key properties of propan-2-yl 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetate?
propan-2-yl 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetate has a molecular weight of 312.78 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetate is sourced from PubChem (CID 47095765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).