3-[5-(2-amino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate

C10H8N5O3S- — CID 4226066

IUPAC3-[5-(2-amino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate
SMILESNC(=O)CSc1nnnn1-c1cccc(C(=O)[O-])c1
InChIInChI=1S/C10H9N5O3S/c11-8(16)5-19-10-12-13-14-15(10)7-3-1-2-6(4-7)9(17)18/h1-4H,5H2,(H2,11,16)(H,17,18)/p-1
InChIKeyWUJHBPKAHRXETD-UHFFFAOYSA-M
MW278.27 g/mol
LogP-1.40
Rot. Bonds5

About 3-[5-(2-amino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate

3-[5-(2-amino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate (PubChem CID 4226066) has the molecular formula C10H8N5O3S- and a molecular weight of 278.27 g/mol. Its IUPAC name is 3-[5-(2-amino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate.

Molecular Properties

Compound Name3-[5-(2-amino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate
PubChem CID4226066
Molecular FormulaC10H8N5O3S-
Molecular Weight278.27 g/mol
Exact Mass278.04
IUPAC Name3-[5-(2-amino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate
SMILESNC(=O)CSc1nnnn1-c1cccc(C(=O)[O-])c1
InChIInChI=1S/C10H9N5O3S/c11-8(16)5-19-10-12-13-14-15(10)7-3-1-2-6(4-7)9(17)18/h1-4H,5H2,(H2,11,16)(H,17,18)/p-1
InChIKeyWUJHBPKAHRXETD-UHFFFAOYSA-M
XLogP-1.40
TPSA126.82 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.27
LogP ≤ 5-1.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-(1-pyridin-3-yltetrazol-5-yl)sulfanylacetamide
CID 6460651
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132797
2-[1-(3,5-dimethoxyphenyl)tetrazol-5-yl]sulfanylacetamide
CID 859389
2-[1-(3-bromophenyl)tetrazol-5-yl]sulfanylacetic acid
CID 29070233
2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylacetic acid
CID 1132766
1-(4-bromophenyl)-2-[1-(3-fluorophenyl)tetrazol-5-yl]sulfanylethanone
CID 7562864
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
S-(1-phenyltetrazol-5-yl) 2-(1-phenyltetrazol-5-yl)sulfanylethanethioate
CID 3359421
2-[1-(3-chlorophenyl)tetrazol-5-yl]sulfanylethanol
CID 17437726
2-[1-(3-methylphenyl)tetrazol-5-yl]sulfanyl-1-(2,4,6-trimethylphenyl)ethanone
CID 21178908
2-[1-(3-chloro-4-fluorophenyl)tetrazol-5-yl]sulfanylacetate
CID 7473069
1-(4-fluorophenyl)-2-[1-(3-methoxyphenyl)tetrazol-5-yl]sulfanylethanone
CID 35396036

Frequently Asked Questions

What is the IUPAC name of 3-[5-(2-amino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate?
The IUPAC name of 3-[5-(2-amino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate (CID 4226066) is 3-[5-(2-amino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate.
What is the SMILES notation for 3-[5-(2-amino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate?
The canonical SMILES for 3-[5-(2-amino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate is NC(=O)CSc1nnnn1-c1cccc(C(=O)[O-])c1.
What is the InChIKey of 3-[5-(2-amino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate?
The InChIKey is WUJHBPKAHRXETD-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H9N5O3S/c11-8(16)5-19-10-12-13-14-15(10)7-3-1-2-6(4-7)9(17)18/h1-4H,5H2,(H2,11,16)(H,17,18)/p-1.
What are the key properties of 3-[5-(2-amino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate?
3-[5-(2-amino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate has a molecular weight of 278.27 g/mol, XLogP of -1.40, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(2-amino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate is sourced from PubChem (CID 4226066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).