3,5-dichloro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid

C10H8Cl2N6O3 — CID 82811352

IUPAC3,5-dichloro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1nn[nH]n1)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C10H8Cl2N6O3/c11-5-1-4(9(19)20)2-6(12)8(5)14-10(21)13-3-7-15-17-18-16-7/h1-2H,3H2,(H,19,20)(H2,13,14,21)(H,15,16,17,18)
InChIKeyMHZJPXIFNOAWHI-UHFFFAOYSA-N
MW331.12 g/mol
LogP1.53
Rot. Bonds4

About 3,5-dichloro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid

3,5-dichloro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid (PubChem CID 82811352) has the molecular formula C10H8Cl2N6O3 and a molecular weight of 331.12 g/mol. Its IUPAC name is 3,5-dichloro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid
PubChem CID82811352
Molecular FormulaC10H8Cl2N6O3
Molecular Weight331.12 g/mol
Exact Mass330.00
IUPAC Name3,5-dichloro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid
SMILESO=C(NCc1nn[nH]n1)Nc1c(Cl)cc(C(=O)O)cc1Cl
InChIInChI=1S/C10H8Cl2N6O3/c11-5-1-4(9(19)20)2-6(12)8(5)14-10(21)13-3-7-15-17-18-16-7/h1-2H,3H2,(H,19,20)(H2,13,14,21)(H,15,16,17,18)
InChIKeyMHZJPXIFNOAWHI-UHFFFAOYSA-N
XLogP1.53
TPSA132.89 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.12
LogP ≤ 51.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3,5-dichloro-4-(1,3-thiazol-2-ylmethylcarbamoylamino)benzoic acid
CID 82811622
3,5-dichloro-4-(2,2-dimethylpropylcarbamoylamino)benzoic acid
CID 82832906
2-bromo-5-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid
CID 115296846
2-fluoro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid
CID 107796218
5-(2H-tetrazol-5-ylmethylcarbamoyl)furan-3-carboxylic acid
CID 104607434
3,5-dichloro-4-(3-methylbutylcarbamoylamino)benzoic acid
CID 82831031
3,5-dichloro-4-(2-methoxyethylcarbamoylamino)benzoic acid
CID 82830151
3,5-dichloro-4-(pyrimidin-2-ylcarbamoylamino)benzoic acid
CID 82812211
N-(2H-tetrazol-5-ylmethyl)benzamide
CID 23176761
3-chloro-4-nitro-N-(2H-tetrazol-5-ylmethyl)benzamide
CID 82781351
2-[4-(2H-tetrazol-5-ylmethylcarbamoylamino)phenoxy]acetic acid
CID 63771362
3,5-dichloro-4-[3-(dimethylamino)propylcarbamoylamino]benzoic acid
CID 82812445

Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid?
The IUPAC name of 3,5-dichloro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid (CID 82811352) is 3,5-dichloro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid?
The canonical SMILES for 3,5-dichloro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid is O=C(NCc1nn[nH]n1)Nc1c(Cl)cc(C(=O)O)cc1Cl.
What is the InChIKey of 3,5-dichloro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid?
The InChIKey is MHZJPXIFNOAWHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8Cl2N6O3/c11-5-1-4(9(19)20)2-6(12)8(5)14-10(21)13-3-7-15-17-18-16-7/h1-2H,3H2,(H,19,20)(H2,13,14,21)(H,15,16,17,18).
What are the key properties of 3,5-dichloro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid?
3,5-dichloro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid has a molecular weight of 331.12 g/mol, XLogP of 1.53, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(2H-tetrazol-5-ylmethylcarbamoylamino)benzoic acid is sourced from PubChem (CID 82811352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).