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

C13H15N5O3S — CID 2615796

IUPACethyl N-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nnnn1-c1ccc(C)cc1
InChIInChI=1S/C13H15N5O3S/c1-3-21-13(20)14-11(19)8-22-12-15-16-17-18(12)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H,14,19,20)
InChIKeyNALLKPCRBILFGJ-UHFFFAOYSA-N
MW321.36 g/mol
LogP1.34
Rot. Bonds5

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

ethyl N-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]carbamate (PubChem CID 2615796) has the molecular formula C13H15N5O3S and a molecular weight of 321.36 g/mol. Its IUPAC name is ethyl N-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]carbamate
PubChem CID2615796
Molecular FormulaC13H15N5O3S
Molecular Weight321.36 g/mol
Exact Mass321.09
IUPAC Nameethyl N-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nnnn1-c1ccc(C)cc1
InChIInChI=1S/C13H15N5O3S/c1-3-21-13(20)14-11(19)8-22-12-15-16-17-18(12)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H,14,19,20)
InChIKeyNALLKPCRBILFGJ-UHFFFAOYSA-N
XLogP1.34
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.36
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-Ethylphenyl)-2-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]acetamide
CID 578286
N-(2-methylphenyl)-3-[(1-phenyl-1H-tetraazol-5-yl)sulfanyl]propanamide
CID 851332
2-[1-(2,5-Dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-methyl-acetamide
CID 857583
ethyl N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]carbamate
CID 2172307
(Z)-ethyl 2-(2-phenylhydrazono)-2-((1-(p-tolyl)-1H-tetrazol-5-yl)thio)acetate
CID 5520462
N-(4-acetamidophenyl)-2-[[1-(4-ethylphenyl)-5-tetrazolyl]thio]acetamide
CID 1078044
N-cyclopropyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2096583
2-[1-(2,4-Dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-methyl-acetamide
CID 645067
2-[1-(2,4-Dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 939027
2-[1-(2-Methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2388289
2-phenyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 2424415
{2-[1-(3,4-Dimethyl-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetylamino}-acetic acid ethyl ester
CID 645874

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]carbamate?
The IUPAC name of ethyl N-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]carbamate (CID 2615796) is ethyl N-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]carbamate.
What is the SMILES notation for ethyl N-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]carbamate?
The canonical SMILES for ethyl N-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]carbamate is CCOC(=O)NC(=O)CSc1nnnn1-c1ccc(C)cc1.
What is the InChIKey of ethyl N-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]carbamate?
The InChIKey is NALLKPCRBILFGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N5O3S/c1-3-21-13(20)14-11(19)8-22-12-15-16-17-18(12)10-6-4-9(2)5-7-10/h4-7H,3,8H2,1-2H3,(H,14,19,20).
What are the key properties of ethyl N-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]carbamate?
ethyl N-[2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetyl]carbamate has a molecular weight of 321.36 g/mol, XLogP of 1.34, 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-methylphenyl)tetrazol-5-yl]sulfanylacetyl]carbamate is sourced from PubChem (CID 2615796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).