4-[5-[2-[(1-methyltetrazol-5-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid

C12H11N9O3S — CID 4623739

IUPAC4-[5-[2-[(1-methyltetrazol-5-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESCn1nnnc1NC(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H11N9O3S/c1-20-11(14-16-18-20)13-9(22)6-25-12-15-17-19-21(12)8-4-2-7(3-5-8)10(23)24/h2-5H,6H2,1H3,(H,23,24)(H,13,14,18,22)
InChIKeyIXHMLOVKRMQLQC-UHFFFAOYSA-N
MW361.35 g/mol
LogP-0.39
Rot. Bonds6

About 4-[5-[2-[(1-methyltetrazol-5-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid

4-[5-[2-[(1-methyltetrazol-5-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid (PubChem CID 4623739) has the molecular formula C12H11N9O3S and a molecular weight of 361.35 g/mol. Its IUPAC name is 4-[5-[2-[(1-methyltetrazol-5-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[2-[(1-methyltetrazol-5-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
PubChem CID4623739
Molecular FormulaC12H11N9O3S
Molecular Weight361.35 g/mol
Exact Mass361.07
IUPAC Name4-[5-[2-[(1-methyltetrazol-5-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid
SMILESCn1nnnc1NC(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C12H11N9O3S/c1-20-11(14-16-18-20)13-9(22)6-25-12-15-17-19-21(12)8-4-2-7(3-5-8)10(23)24/h2-5H,6H2,1H3,(H,23,24)(H,13,14,18,22)
InChIKeyIXHMLOVKRMQLQC-UHFFFAOYSA-N
XLogP-0.39
TPSA153.60 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.35
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[5-[2-[(1-methyltetrazol-5-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid with MolForge

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Related Compounds

4-[[2-[1-(4-ethoxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid
CID 16649170
methyl 4-[5-(2-anilino-2-oxoethyl)sulfanyltetrazol-1-yl]benzoate
CID 1323060
4-[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-piperidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid;4-[5-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyltetrazol-1-yl]benzoic acid
CID 163795878
N-(4-tert-butylphenyl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 982894
4-[[2-[1-(4-hydroxyphenyl)tetrazol-5-yl]sulfanylacetyl]amino]-N-methylbenzamide
CID 9073713
4-[5-[3-methyl-4-(methyldiazenyl)-2-oxobutyl]sulfanyltetrazol-1-yl]benzoic acid
CID 146608678
2-(1-phenyltetrazol-5-yl)sulfanyl-N-[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]acetamide
CID 17325155
N,N-diethyl-4-[[2-(1-phenyltetrazol-5-yl)sulfanylacetyl]amino]benzamide
CID 7762487
N-tert-butyl-2-[1-(4-methylphenyl)tetrazol-5-yl]sulfanylacetamide
CID 2615701
N-(4-acetamidophenyl)-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylacetamide
CID 1405245
N-(4,6-dimethylpyrimidin-2-yl)-2-(1-phenyltetrazol-5-yl)sulfanylacetamide
CID 888613
2-[[2-[1-(4-ethylphenyl)tetrazol-5-yl]sulfanylacetyl]amino]benzoic acid
CID 18874200

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[(1-methyltetrazol-5-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The IUPAC name of 4-[5-[2-[(1-methyltetrazol-5-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid (CID 4623739) is 4-[5-[2-[(1-methyltetrazol-5-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid.
What is the SMILES notation for 4-[5-[2-[(1-methyltetrazol-5-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The canonical SMILES for 4-[5-[2-[(1-methyltetrazol-5-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid is Cn1nnnc1NC(=O)CSc1nnnn1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[5-[2-[(1-methyltetrazol-5-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
The InChIKey is IXHMLOVKRMQLQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N9O3S/c1-20-11(14-16-18-20)13-9(22)6-25-12-15-17-19-21(12)8-4-2-7(3-5-8)10(23)24/h2-5H,6H2,1H3,(H,23,24)(H,13,14,18,22).
What are the key properties of 4-[5-[2-[(1-methyltetrazol-5-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid?
4-[5-[2-[(1-methyltetrazol-5-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid has a molecular weight of 361.35 g/mol, XLogP of -0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-[(1-methyltetrazol-5-yl)amino]-2-oxoethyl]sulfanyltetrazol-1-yl]benzoic acid is sourced from PubChem (CID 4623739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).