2-[2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfanylacetic acid

C12H13N5O3S — CID 104569427

IUPAC2-[2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfanylacetic acid
SMILESCc1ccc(NC(=O)CSCC(=O)O)cc1-n1cnnn1
InChIInChI=1S/C12H13N5O3S/c1-8-2-3-9(4-10(8)17-7-13-15-16-17)14-11(18)5-21-6-12(19)20/h2-4,7H,5-6H2,1H3,(H,14,18)(H,19,20)
InChIKeyALLUKYKRXREFAK-UHFFFAOYSA-N
MW307.34 g/mol
LogP0.73
Rot. Bonds6

About 2-[2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfanylacetic acid

2-[2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 104569427) has the molecular formula C12H13N5O3S and a molecular weight of 307.34 g/mol. Its IUPAC name is 2-[2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfanylacetic acid
PubChem CID104569427
Molecular FormulaC12H13N5O3S
Molecular Weight307.34 g/mol
Exact Mass307.07
IUPAC Name2-[2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfanylacetic acid
SMILESCc1ccc(NC(=O)CSCC(=O)O)cc1-n1cnnn1
InChIInChI=1S/C12H13N5O3S/c1-8-2-3-9(4-10(8)17-7-13-15-16-17)14-11(18)5-21-6-12(19)20/h2-4,7H,5-6H2,1H3,(H,14,18)(H,19,20)
InChIKeyALLUKYKRXREFAK-UHFFFAOYSA-N
XLogP0.73
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.34
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-amino-N-[4-methyl-3-(tetrazol-1-yl)phenyl]butanamide;hydrochloride
CID 119287688
2-(cyclopropylmethylamino)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]acetamide;hydrochloride
CID 119720369
2-(1-aminocyclobutyl)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]acetamide
CID 79843120
ethyl 2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoacetate
CID 50776937
1,1-dimethyl-3-[4-methyl-3-(tetrazol-1-yl)phenyl]urea
CID 47033827
3-(cyclopropylamino)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]propanamide
CID 60866697
3-chloro-2,2-dimethyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]propanamide
CID 63678479
3-chloro-2-methyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]propanamide
CID 62728665
N-[4-methyl-3-(tetrazol-1-yl)phenyl]-2,2-diphenylacetamide
CID 39226018
3-(furan-2-yl)-N-[4-methyl-3-(tetrazol-1-yl)phenyl]propanamide
CID 39224251
4-tert-butyl-N-[4-methyl-3-(tetrazol-1-yl)phenyl]benzamide
CID 855944
2-[2-(3-fluoro-4-methylanilino)-2-oxoethyl]sulfanylacetic acid
CID 43237534

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfanylacetic acid (CID 104569427) is 2-[2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfanylacetic acid is Cc1ccc(NC(=O)CSCC(=O)O)cc1-n1cnnn1.
What is the InChIKey of 2-[2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is ALLUKYKRXREFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3S/c1-8-2-3-9(4-10(8)17-7-13-15-16-17)14-11(18)5-21-6-12(19)20/h2-4,7H,5-6H2,1H3,(H,14,18)(H,19,20).
What are the key properties of 2-[2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 307.34 g/mol, XLogP of 0.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-methyl-3-(tetrazol-1-yl)anilino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 104569427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).