4-methylbenzoic acid;4-methylbenzoyl chloride;4-(4-methylphenyl)-1H-tetrazol-5-one

C24H23ClN4O4 — CID 157162503

IUPAC4-methylbenzoic acid;4-methylbenzoyl chloride;4-(4-methylphenyl)-1H-tetrazol-5-one
SMILESCc1ccc(-n2nn[nH]c2=O)cc1.Cc1ccc(C(=O)Cl)cc1.Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H7ClO.C8H8N4O.C8H8O2/c1-6-2-4-7(5-3-6)8(9)10;1-6-2-4-7(5-3-6)12-8(13)9-10-11-12;1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3;2-5H,1H3,(H,9,11,13);2-5H,1H3,(H,9,10)
InChIKeyAMNPNSFGMQBBCS-UHFFFAOYSA-N
MW466.93 g/mol
LogP4.33
Rot. Bonds3

About 4-methylbenzoic acid;4-methylbenzoyl chloride;4-(4-methylphenyl)-1H-tetrazol-5-one

4-methylbenzoic acid;4-methylbenzoyl chloride;4-(4-methylphenyl)-1H-tetrazol-5-one (PubChem CID 157162503) has the molecular formula C24H23ClN4O4 and a molecular weight of 466.93 g/mol. Its IUPAC name is 4-methylbenzoic acid;4-methylbenzoyl chloride;4-(4-methylphenyl)-1H-tetrazol-5-one.

Molecular Properties

Compound Name4-methylbenzoic acid;4-methylbenzoyl chloride;4-(4-methylphenyl)-1H-tetrazol-5-one
PubChem CID157162503
Molecular FormulaC24H23ClN4O4
Molecular Weight466.93 g/mol
Exact Mass466.14
IUPAC Name4-methylbenzoic acid;4-methylbenzoyl chloride;4-(4-methylphenyl)-1H-tetrazol-5-one
SMILESCc1ccc(-n2nn[nH]c2=O)cc1.Cc1ccc(C(=O)Cl)cc1.Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C8H7ClO.C8H8N4O.C8H8O2/c1-6-2-4-7(5-3-6)8(9)10;1-6-2-4-7(5-3-6)12-8(13)9-10-11-12;1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3;2-5H,1H3,(H,9,11,13);2-5H,1H3,(H,9,10)
InChIKeyAMNPNSFGMQBBCS-UHFFFAOYSA-N
XLogP4.33
TPSA117.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.93
LogP ≤ 54.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}

Analyze 4-methylbenzoic acid;4-methylbenzoyl chloride;4-(4-methylphenyl)-1H-tetrazol-5-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methylbenzoic acid;4-methylbenzoyl chloride;4-(4-methylphenyl)-1H-tetrazol-5-one?
The IUPAC name of 4-methylbenzoic acid;4-methylbenzoyl chloride;4-(4-methylphenyl)-1H-tetrazol-5-one (CID 157162503) is 4-methylbenzoic acid;4-methylbenzoyl chloride;4-(4-methylphenyl)-1H-tetrazol-5-one.
What is the SMILES notation for 4-methylbenzoic acid;4-methylbenzoyl chloride;4-(4-methylphenyl)-1H-tetrazol-5-one?
The canonical SMILES for 4-methylbenzoic acid;4-methylbenzoyl chloride;4-(4-methylphenyl)-1H-tetrazol-5-one is Cc1ccc(-n2nn[nH]c2=O)cc1.Cc1ccc(C(=O)Cl)cc1.Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-methylbenzoic acid;4-methylbenzoyl chloride;4-(4-methylphenyl)-1H-tetrazol-5-one?
The InChIKey is AMNPNSFGMQBBCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClO.C8H8N4O.C8H8O2/c1-6-2-4-7(5-3-6)8(9)10;1-6-2-4-7(5-3-6)12-8(13)9-10-11-12;1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3;2-5H,1H3,(H,9,11,13);2-5H,1H3,(H,9,10).
What are the key properties of 4-methylbenzoic acid;4-methylbenzoyl chloride;4-(4-methylphenyl)-1H-tetrazol-5-one?
4-methylbenzoic acid;4-methylbenzoyl chloride;4-(4-methylphenyl)-1H-tetrazol-5-one has a molecular weight of 466.93 g/mol, XLogP of 4.33, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylbenzoic acid;4-methylbenzoyl chloride;4-(4-methylphenyl)-1H-tetrazol-5-one is sourced from PubChem (CID 157162503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).