ethyl N-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]carbamate

C12H12ClN5O3S — CID 2610226

IUPACethyl N-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClN5O3S/c1-2-21-12(20)14-10(19)7-22-11-15-16-17-18(11)9-5-3-8(13)4-6-9/h3-6H,2,7H2,1H3,(H,14,19,20)
InChIKeyZBZDCPBUKFXUDW-UHFFFAOYSA-N
MW341.78 g/mol
LogP1.68
Rot. Bonds5

About ethyl N-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]carbamate

ethyl N-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]carbamate (PubChem CID 2610226) has the molecular formula C12H12ClN5O3S and a molecular weight of 341.78 g/mol. Its IUPAC name is ethyl N-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]carbamate
PubChem CID2610226
Molecular FormulaC12H12ClN5O3S
Molecular Weight341.78 g/mol
Exact Mass341.03
IUPAC Nameethyl N-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClN5O3S/c1-2-21-12(20)14-10(19)7-22-11-15-16-17-18(11)9-5-3-8(13)4-6-9/h3-6H,2,7H2,1H3,(H,14,19,20)
InChIKeyZBZDCPBUKFXUDW-UHFFFAOYSA-N
XLogP1.68
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.78
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-{[1-(2-chlorophenyl)-1H-tetrazol-5-yl]thio}acetamide
CID 2223242
N-(4-chlorophenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 738629
ethyl N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]carbamate
CID 2172307
N-(4-chlorophenyl)-3-oxo-4-(1-phenyltetrazol-5-yl)sulfanylbutanamide
CID 2997817
2-[1-(4-Chloro-phenyl)-1H-tetrazol-5-ylmethylsulfanyl]-6-methyl-pyrimidin-4-ol
CID 135497941
6-Amino-2-[1-(4-chloro-phenyl)-1H-tetrazol-5-ylmethylsulfanyl]-pyrimidin-4-ol
CID 135498038
3-[1-(4-Chlorophenyl)tetrazol-5-yl]sulfanyloxolan-2-one
CID 2967209
Acetic acid, ((1-phenyl-1H-tetrazol-5-yl)thio)-, 2-(((4-chlorophenyl)amino)carbonyl)hydrazide
CID 3077098
2-{[1-(3-chlorophenyl)-1H-tetraazol-5-yl]thio}acetamide
CID 833722
ethyl N-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]carbamate
CID 2615796
N-(3-chloro-4-fluorophenyl)-2-[(1-phenyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]acetamide
CID 1187967
Cambridge id 7178302
CID 1303785

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]carbamate?
The IUPAC name of ethyl N-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]carbamate (CID 2610226) is ethyl N-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]carbamate?
The canonical SMILES for ethyl N-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]carbamate is CCOC(=O)NC(=O)CSc1nnnn1-c1ccc(Cl)cc1.
What is the InChIKey of ethyl N-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]carbamate?
The InChIKey is ZBZDCPBUKFXUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5O3S/c1-2-21-12(20)14-10(19)7-22-11-15-16-17-18(11)9-5-3-8(13)4-6-9/h3-6H,2,7H2,1H3,(H,14,19,20).
What are the key properties of ethyl N-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]carbamate?
ethyl N-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]carbamate has a molecular weight of 341.78 g/mol, XLogP of 1.68, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]carbamate is sourced from PubChem (CID 2610226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).