3,5-dichloro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid

C10H6Cl2N4O3 — CID 82830260

IUPAC3,5-dichloro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
SMILESO=C(O)c1cc(Cl)c(NC(=O)c2ncn[nH]2)c(Cl)c1
InChIInChI=1S/C10H6Cl2N4O3/c11-5-1-4(10(18)19)2-6(12)7(5)15-9(17)8-13-3-14-16-8/h1-3H,(H,15,17)(H,18,19)(H,13,14,16)
InChIKeyNQCCSOSPOHPEFO-UHFFFAOYSA-N
MW301.09 g/mol
LogP2.06
Rot. Bonds3

About 3,5-dichloro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid

3,5-dichloro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid (PubChem CID 82830260) has the molecular formula C10H6Cl2N4O3 and a molecular weight of 301.09 g/mol. Its IUPAC name is 3,5-dichloro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid.

Molecular Properties

Compound Name3,5-dichloro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
PubChem CID82830260
Molecular FormulaC10H6Cl2N4O3
Molecular Weight301.09 g/mol
Exact Mass299.98
IUPAC Name3,5-dichloro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid
SMILESO=C(O)c1cc(Cl)c(NC(=O)c2ncn[nH]2)c(Cl)c1
InChIInChI=1S/C10H6Cl2N4O3/c11-5-1-4(10(18)19)2-6(12)7(5)15-9(17)8-13-3-14-16-8/h1-3H,(H,15,17)(H,18,19)(H,13,14,16)
InChIKeyNQCCSOSPOHPEFO-UHFFFAOYSA-N
XLogP2.06
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.09
LogP ≤ 52.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid?
The IUPAC name of 3,5-dichloro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid (CID 82830260) is 3,5-dichloro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid.
What is the SMILES notation for 3,5-dichloro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid?
The canonical SMILES for 3,5-dichloro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid is O=C(O)c1cc(Cl)c(NC(=O)c2ncn[nH]2)c(Cl)c1.
What is the InChIKey of 3,5-dichloro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid?
The InChIKey is NQCCSOSPOHPEFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2N4O3/c11-5-1-4(10(18)19)2-6(12)7(5)15-9(17)8-13-3-14-16-8/h1-3H,(H,15,17)(H,18,19)(H,13,14,16).
What are the key properties of 3,5-dichloro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid?
3,5-dichloro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid has a molecular weight of 301.09 g/mol, XLogP of 2.06, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-4-(1H-1,2,4-triazole-5-carbonylamino)benzoic acid is sourced from PubChem (CID 82830260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).