ethyl 4-amino-3-(1-methyltetrazol-5-yl)sulfanylbenzoate

C11H13N5O2S — CID 82795987

IUPACethyl 4-amino-3-(1-methyltetrazol-5-yl)sulfanylbenzoate
SMILESCCOC(=O)c1ccc(N)c(Sc2nnnn2C)c1
InChIInChI=1S/C11H13N5O2S/c1-3-18-10(17)7-4-5-8(12)9(6-7)19-11-13-14-15-16(11)2/h4-6H,3,12H2,1-2H3
InChIKeyPDDADUPRXODXCY-UHFFFAOYSA-N
MW279.33 g/mol
LogP1.12
Rot. Bonds4

About ethyl 4-amino-3-(1-methyltetrazol-5-yl)sulfanylbenzoate

ethyl 4-amino-3-(1-methyltetrazol-5-yl)sulfanylbenzoate (PubChem CID 82795987) has the molecular formula C11H13N5O2S and a molecular weight of 279.33 g/mol. Its IUPAC name is ethyl 4-amino-3-(1-methyltetrazol-5-yl)sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 4-amino-3-(1-methyltetrazol-5-yl)sulfanylbenzoate
PubChem CID82795987
Molecular FormulaC11H13N5O2S
Molecular Weight279.33 g/mol
Exact Mass279.08
IUPAC Nameethyl 4-amino-3-(1-methyltetrazol-5-yl)sulfanylbenzoate
SMILESCCOC(=O)c1ccc(N)c(Sc2nnnn2C)c1
InChIInChI=1S/C11H13N5O2S/c1-3-18-10(17)7-4-5-8(12)9(6-7)19-11-13-14-15-16(11)2/h4-6H,3,12H2,1-2H3
InChIKeyPDDADUPRXODXCY-UHFFFAOYSA-N
XLogP1.12
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.33
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-(1-methyltetrazol-5-yl)sulfanylbenzoic acid
CID 82796064
ethyl 4-amino-3-pyrimidin-2-ylsulfanylbenzoate
CID 82795923
ethyl 4-amino-3-pyridin-2-ylsulfanylbenzoate
CID 82795766
ethyl 4-amino-3-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfanyl]benzoate
CID 106924165
ethyl 4-amino-3-(2,5-difluorophenyl)sulfanylbenzoate
CID 82779803
ethyl 4-amino-3-(3-methylbutan-2-ylsulfanyl)benzoate
CID 107752951
(1-methyltetrazol-5-yl)methyl 3,4-diethoxybenzoate
CID 166205114
ethyl 4-amino-3-hydroxybenzoate
CID 12784565
[2-(4-carbamoylanilino)-2-oxoethyl] 4-(1-methyltetrazol-5-yl)sulfanyl-3-nitrobenzoate
CID 2078543
4-amino-3-(1-cyclopropyltetrazol-5-yl)sulfanyl-N,N-dimethylbenzamide
CID 63358609
3,4-diaminobenzoic acid;ethyl 3,4-diaminobenzoate
CID 159294295
3-amino-4-[(1-methyltetrazol-5-yl)sulfanylmethyl]benzamide
CID 43376992

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-(1-methyltetrazol-5-yl)sulfanylbenzoate?
The IUPAC name of ethyl 4-amino-3-(1-methyltetrazol-5-yl)sulfanylbenzoate (CID 82795987) is ethyl 4-amino-3-(1-methyltetrazol-5-yl)sulfanylbenzoate.
What is the SMILES notation for ethyl 4-amino-3-(1-methyltetrazol-5-yl)sulfanylbenzoate?
The canonical SMILES for ethyl 4-amino-3-(1-methyltetrazol-5-yl)sulfanylbenzoate is CCOC(=O)c1ccc(N)c(Sc2nnnn2C)c1.
What is the InChIKey of ethyl 4-amino-3-(1-methyltetrazol-5-yl)sulfanylbenzoate?
The InChIKey is PDDADUPRXODXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O2S/c1-3-18-10(17)7-4-5-8(12)9(6-7)19-11-13-14-15-16(11)2/h4-6H,3,12H2,1-2H3.
What are the key properties of ethyl 4-amino-3-(1-methyltetrazol-5-yl)sulfanylbenzoate?
ethyl 4-amino-3-(1-methyltetrazol-5-yl)sulfanylbenzoate has a molecular weight of 279.33 g/mol, XLogP of 1.12, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-3-(1-methyltetrazol-5-yl)sulfanylbenzoate is sourced from PubChem (CID 82795987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).