3-[[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid

C19H19N5O3S — CID 1291544

IUPAC3-[[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid
SMILESCc1ccc(-n2nnnc2SCC(=O)NCc2cccc(C(=O)O)c2)c(C)c1
InChIInChI=1S/C19H19N5O3S/c1-12-6-7-16(13(2)8-12)24-19(21-22-23-24)28-11-17(25)20-10-14-4-3-5-15(9-14)18(26)27/h3-9H,10-11H2,1-2H3,(H,20,25)(H,26,27)
InChIKeyFCQJTGSXTJGGKB-UHFFFAOYSA-N
MW397.46 g/mol
LogP2.39
Rot. Bonds7

About 3-[[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid

3-[[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid (PubChem CID 1291544) has the molecular formula C19H19N5O3S and a molecular weight of 397.46 g/mol. Its IUPAC name is 3-[[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid
PubChem CID1291544
Molecular FormulaC19H19N5O3S
Molecular Weight397.46 g/mol
Exact Mass397.12
IUPAC Name3-[[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid
SMILESCc1ccc(-n2nnnc2SCC(=O)NCc2cccc(C(=O)O)c2)c(C)c1
InChIInChI=1S/C19H19N5O3S/c1-12-6-7-16(13(2)8-12)24-19(21-22-23-24)28-11-17(25)20-10-14-4-3-5-15(9-14)18(26)27/h3-9H,10-11H2,1-2H3,(H,20,25)(H,26,27)
InChIKeyFCQJTGSXTJGGKB-UHFFFAOYSA-N
XLogP2.39
TPSA110.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid with MolForge

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Related Compounds

N-benzyl-2-[1-(2-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2420493
N'-[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]benzohydrazide
CID 2485464
N-(2-benzylsulfanylethyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 7886326
3-[[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylmethyl]-N,N-dimethylbenzamide
CID 51124121
2-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-ethylacetamide
CID 8691768
3-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-methylbenzamide
CID 8691769
N-[(3-chlorophenyl)methyl]-2-[1-(2,3-dimethylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 8798952
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[(1S)-1-naphthalen-1-ylethyl]acetamide
CID 8691771
1-(3-bromophenyl)-2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylethanone
CID 7674908
4-[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzamide
CID 3626261
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-(3-methylsulfanylphenyl)acetamide
CID 16509717
2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanyl-N-[2-(2-methoxyphenyl)ethyl]acetamide
CID 17412252

Frequently Asked Questions

What is the IUPAC name of 3-[[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid?
The IUPAC name of 3-[[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid (CID 1291544) is 3-[[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid?
The canonical SMILES for 3-[[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid is Cc1ccc(-n2nnnc2SCC(=O)NCc2cccc(C(=O)O)c2)c(C)c1.
What is the InChIKey of 3-[[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid?
The InChIKey is FCQJTGSXTJGGKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3S/c1-12-6-7-16(13(2)8-12)24-19(21-22-23-24)28-11-17(25)20-10-14-4-3-5-15(9-14)18(26)27/h3-9H,10-11H2,1-2H3,(H,20,25)(H,26,27).
What are the key properties of 3-[[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid?
3-[[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid has a molecular weight of 397.46 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[2-[1-(2,4-dimethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 1291544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).