ethyl N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]carbamate

C12H13N5O3S — CID 2172307

IUPACethyl N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nnnn1-c1ccccc1
InChIInChI=1S/C12H13N5O3S/c1-2-20-12(19)13-10(18)8-21-11-14-15-16-17(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,18,19)
InChIKeyJYAAHDCVNAMQMG-UHFFFAOYSA-N
MW307.34 g/mol
LogP1.03
Rot. Bonds5

About ethyl N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]carbamate

ethyl N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]carbamate (PubChem CID 2172307) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is ethyl N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]carbamate
PubChem CID2172307
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC Nameethyl N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]carbamate
SMILESCCOC(=O)NC(=O)CSc1nnnn1-c1ccccc1
InChIInChI=1S/C12H13N5O3S/c1-2-20-12(19)13-10(18)8-21-11-14-15-16-17(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,18,19)
InChIKeyJYAAHDCVNAMQMG-UHFFFAOYSA-N
XLogP1.03
TPSA99.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-phenyl-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 702136
3-[(1-Phenyl-1H-tetrazol-5-yl)thio]propanoic acid
CID 649116
[(1-phenyl-1H-tetrazol-5-yl)thio]acetic acid
CID 675082
2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]acetohydrazide
CID 671673
N-(4-Acetylamino-phenyl)-2-[1-(4-fluoro-phenyl)-1H-tetrazol-5-ylsulfanyl]-acetamide
CID 1075034
3-[(1-Phenyl-5-tetrazolyl)thio]-2-oxolanone
CID 2948751
2-{[1-(2,4-difluorophenyl)-1H-tetrazol-5-yl]sulfanyl}-N-(2-fluorophenyl)acetamide
CID 1135803
N-cyclopentyl-2-[(1-phenyl-1H-tetrazol-5-yl)sulfanyl]propanamide
CID 4535663
Acetic acid, [(1-phenyl-1H-tetrazol-5-yl)thio]-, methyl ester
CID 793874
2-(1-Phenyltetrazol-5-yl)sulfanylacetamide
CID 716331
2-[1-(4-Acetylamino-phenyl)-1H-tetrazol-5-ylsulfanyl]-N-cyclopentyl-acetamide
CID 1455226
2-[1-(2-Methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2388289

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]carbamate?
The IUPAC name of ethyl N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]carbamate (CID 2172307) is ethyl N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]carbamate.
What is the SMILES notation for ethyl N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]carbamate?
The canonical SMILES for ethyl N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]carbamate is CCOC(=O)NC(=O)CSc1nnnn1-c1ccccc1.
What is the InChIKey of ethyl N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]carbamate?
The InChIKey is JYAAHDCVNAMQMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-2-20-12(19)13-10(18)8-21-11-14-15-16-17(11)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,13,18,19).
What are the key properties of ethyl N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]carbamate?
ethyl N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]carbamate has a molecular weight of 307.34 g/mol, XLogP of 1.03, 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-phenyltetrazol-5-yl)sulfanylacetyl]carbamate is sourced from PubChem (CID 2172307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).