CID 58621195

C12H12AlN3O2 — CID 58621195

IUPAC—
SMILESCCCc1nc(C(=O)O[Al])nn1-c1ccccc1
InChIInChI=1S/C12H13N3O2.Al/c1-2-6-10-13-11(12(16)17)14-15(10)9-7-4-3-5-8-9;/h3-5,7-8H,2,6H2,1H3,(H,16,17);/q;+1/p-1
InChIKeyJFWATCMRAVGESN-UHFFFAOYSA-M
MW257.23 g/mol
LogP1.46
Rot. Bonds4

About CID 58621195

CID 58621195 (PubChem CID 58621195) has the molecular formula C12H12AlN3O2 and a molecular weight of 257.23 g/mol.

Molecular Properties

Compound NameCID 58621195
PubChem CID58621195
Molecular FormulaC12H12AlN3O2
Molecular Weight257.23 g/mol
Exact Mass257.07
IUPAC Name—
SMILESCCCc1nc(C(=O)O[Al])nn1-c1ccccc1
InChIInChI=1S/C12H13N3O2.Al/c1-2-6-10-13-11(12(16)17)14-15(10)9-7-4-3-5-8-9;/h3-5,7-8H,2,6H2,1H3,(H,16,17);/q;+1/p-1
InChIKeyJFWATCMRAVGESN-UHFFFAOYSA-M
XLogP1.46
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.23
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze CID 58621195 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-propyl-1-(4-propylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652369
1-(4-fluorophenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652436
1-(2-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 43652629
5-ethyl-1-(4-propylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652368
2-[[1-(2-chlorophenyl)-5-propyl-1,2,4-triazole-3-carbonyl]-cyclopropylamino]propanoic acid
CID 122067149
1-(4-fluoro-3-methylphenyl)-5-propyl-1,2,4-triazole-3-carboxylic acid
CID 62812225
N-benzyl-1-phenyl-N,5-bis(2-phenylethyl)-1,2,4-triazole-3-carboxamide
CID 42693071
5-ethyl-1-(4-ethylphenyl)-1,2,4-triazole-3-carboxylic acid
CID 43652420
(3-cyano-3,3-diphenylpropyl) 5-ethyl-1-phenyl-1,2,4-triazole-3-carboxylate
CID 166209684
ethyl 5-(1-hydroxy-2-methylpropan-2-yl)-1-phenyl-1,2,4-triazole-3-carboxylate
CID 63382177
1-(4-butylphenyl)-5-ethyl-1,2,4-triazole-3-carboxylic acid
CID 43652668
(2S)-2-[(5-ethyl-1-phenyl-1,2,4-triazole-3-carbonyl)amino]hexanoic acid
CID 120614235

Frequently Asked Questions

What is the IUPAC name of CID 58621195?
The IUPAC name of CID 58621195 (CID 58621195) is not available.
What is the SMILES notation for CID 58621195?
The canonical SMILES for CID 58621195 is CCCc1nc(C(=O)O[Al])nn1-c1ccccc1.
What is the InChIKey of CID 58621195?
The InChIKey is JFWATCMRAVGESN-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N3O2.Al/c1-2-6-10-13-11(12(16)17)14-15(10)9-7-4-3-5-8-9;/h3-5,7-8H,2,6H2,1H3,(H,16,17);/q;+1/p-1.
What are the key properties of CID 58621195?
CID 58621195 has a molecular weight of 257.23 g/mol, XLogP of 1.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58621195 is sourced from PubChem (CID 58621195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).