4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde

C18H17N3O3 — CID 177345748

IUPAC4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde
SMILESCC(C)c1ccc(O)c(-c2n[nH]c(=O)n2-c2ccc(C=O)cc2)c1
InChIInChI=1S/C18H17N3O3/c1-11(2)13-5-8-16(23)15(9-13)17-19-20-18(24)21(17)14-6-3-12(10-22)4-7-14/h3-11,23H,1-2H3,(H,20,24)
InChIKeyVTQZPNFAZMQFDC-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.87
Rot. Bonds4

About 4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde

4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde (PubChem CID 177345748) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is 4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde.

Molecular Properties

Compound Name4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde
PubChem CID177345748
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde
SMILESCC(C)c1ccc(O)c(-c2n[nH]c(=O)n2-c2ccc(C=O)cc2)c1
InChIInChI=1S/C18H17N3O3/c1-11(2)13-5-8-16(23)15(9-13)17-19-20-18(24)21(17)14-6-3-12(10-22)4-7-14/h3-11,23H,1-2H3,(H,20,24)
InChIKeyVTQZPNFAZMQFDC-UHFFFAOYSA-N
XLogP2.87
TPSA87.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 176552195
3-(2-hydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one
CID 167010871
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]-1H-1,2,4-triazol-5-one
CID 177126538
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;piperazine
CID 174981134
(3R)-3-[4-[[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]methyl]phenyl]-N-methylbutanamide
CID 164779596
4-[(4-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(2-hydroxy-5-propan-2-ylphenyl)-1H-1,2,4-triazol-5-one
CID 140521358
4-propan-2-ylbenzaldehyde
CID 326
3-(2,4-dihydroxy-5-methylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one
CID 170547987
5-[4-(4-aminophenyl)-5-oxo-1H-1,2,4-triazol-3-yl]-6-hydroxy-1H-pyridin-2-one
CID 135869641
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperazin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-(piperidin-1-ylmethyl)phenyl]-1H-1,2,4-triazol-5-one;methane
CID 165073816
1-[2-[4-[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]phenyl]piperazin-1-yl]acetyl]piperidine-4-carboxylic acid
CID 136501857
(Z)-but-2-ene;3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[4-[[4-(3-methyl-3-sulfanylbutyl)piperazin-1-yl]methyl]phenyl]-1H-1,2,4-triazol-5-one
CID 142379746

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde?
The IUPAC name of 4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde (CID 177345748) is 4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde.
What is the SMILES notation for 4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde?
The canonical SMILES for 4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde is CC(C)c1ccc(O)c(-c2n[nH]c(=O)n2-c2ccc(C=O)cc2)c1.
What is the InChIKey of 4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde?
The InChIKey is VTQZPNFAZMQFDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-11(2)13-5-8-16(23)15(9-13)17-19-20-18(24)21(17)14-6-3-12(10-22)4-7-14/h3-11,23H,1-2H3,(H,20,24).
What are the key properties of 4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde?
4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde has a molecular weight of 323.35 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-hydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]benzaldehyde is sourced from PubChem (CID 177345748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).