acetaldehyde;formaldehyde;3-(4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole

C19H19N5O2 — CID 142958156

IUPACacetaldehyde;formaldehyde;3-(4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
SMILESC=O.CC=O.Cc1ccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)cc1
InChIInChI=1S/C16H13N5.C2H4O.CH2O/c1-10-2-4-11(5-3-10)15-13-8-12(16-17-9-18-21-16)6-7-14(13)19-20-15;1-2-3;1-2/h2-9H,1H3,(H,19,20)(H,17,18,21);2H,1H3;1H2
InChIKeyWPQCWAAKZNCZSL-UHFFFAOYSA-N
MW349.39 g/mol
LogP3.34
Rot. Bonds2

About acetaldehyde;formaldehyde;3-(4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole

acetaldehyde;formaldehyde;3-(4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole (PubChem CID 142958156) has the molecular formula C19H19N5O2 and a molecular weight of 349.39 g/mol. Its IUPAC name is acetaldehyde;formaldehyde;3-(4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole.

Molecular Properties

Compound Nameacetaldehyde;formaldehyde;3-(4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
PubChem CID142958156
Molecular FormulaC19H19N5O2
Molecular Weight349.39 g/mol
Exact Mass349.15
IUPAC Nameacetaldehyde;formaldehyde;3-(4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole
SMILESC=O.CC=O.Cc1ccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)cc1
InChIInChI=1S/C16H13N5.C2H4O.CH2O/c1-10-2-4-11(5-3-10)15-13-8-12(16-17-9-18-21-16)6-7-14(13)19-20-15;1-2-3;1-2/h2-9H,1H3,(H,19,20)(H,17,18,21);2H,1H3;1H2
InChIKeyWPQCWAAKZNCZSL-UHFFFAOYSA-N
XLogP3.34
TPSA104.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetaldehyde;formaldehyde;3-(4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
The IUPAC name of acetaldehyde;formaldehyde;3-(4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole (CID 142958156) is acetaldehyde;formaldehyde;3-(4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole.
What is the SMILES notation for acetaldehyde;formaldehyde;3-(4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
The canonical SMILES for acetaldehyde;formaldehyde;3-(4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole is C=O.CC=O.Cc1ccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)cc1.
What is the InChIKey of acetaldehyde;formaldehyde;3-(4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
The InChIKey is WPQCWAAKZNCZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N5.C2H4O.CH2O/c1-10-2-4-11(5-3-10)15-13-8-12(16-17-9-18-21-16)6-7-14(13)19-20-15;1-2-3;1-2/h2-9H,1H3,(H,19,20)(H,17,18,21);2H,1H3;1H2.
What are the key properties of acetaldehyde;formaldehyde;3-(4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole?
acetaldehyde;formaldehyde;3-(4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole has a molecular weight of 349.39 g/mol, XLogP of 3.34, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetaldehyde;formaldehyde;3-(4-methylphenyl)-5-(1H-1,2,4-triazol-5-yl)-1H-indazole is sourced from PubChem (CID 142958156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).