2-[4-[(4-acetylphenyl)methyl]-3,5-dichlorophenyl]-4,5-dihydro-3H-1,2,4-triazine-3-carbaldehyde

C19H17Cl2N3O2 — CID 174368414

IUPAC2-[4-[(4-acetylphenyl)methyl]-3,5-dichlorophenyl]-4,5-dihydro-3H-1,2,4-triazine-3-carbaldehyde
SMILESCC(=O)c1ccc(Cc2c(Cl)cc(N3N=CCNC3C=O)cc2Cl)cc1
InChIInChI=1S/C19H17Cl2N3O2/c1-12(26)14-4-2-13(3-5-14)8-16-17(20)9-15(10-18(16)21)24-19(11-25)22-6-7-23-24/h2-5,7,9-11,19,22H,6,8H2,1H3
InChIKeyVZDBKGZLCLGNSV-UHFFFAOYSA-N
MW390.27 g/mol
LogP3.71
Rot. Bonds5

About 2-[4-[(4-acetylphenyl)methyl]-3,5-dichlorophenyl]-4,5-dihydro-3H-1,2,4-triazine-3-carbaldehyde

2-[4-[(4-acetylphenyl)methyl]-3,5-dichlorophenyl]-4,5-dihydro-3H-1,2,4-triazine-3-carbaldehyde (PubChem CID 174368414) has the molecular formula C19H17Cl2N3O2 and a molecular weight of 390.27 g/mol. Its IUPAC name is 2-[4-[(4-acetylphenyl)methyl]-3,5-dichlorophenyl]-4,5-dihydro-3H-1,2,4-triazine-3-carbaldehyde.

Molecular Properties

Compound Name2-[4-[(4-acetylphenyl)methyl]-3,5-dichlorophenyl]-4,5-dihydro-3H-1,2,4-triazine-3-carbaldehyde
PubChem CID174368414
Molecular FormulaC19H17Cl2N3O2
Molecular Weight390.27 g/mol
Exact Mass389.07
IUPAC Name2-[4-[(4-acetylphenyl)methyl]-3,5-dichlorophenyl]-4,5-dihydro-3H-1,2,4-triazine-3-carbaldehyde
SMILESCC(=O)c1ccc(Cc2c(Cl)cc(N3N=CCNC3C=O)cc2Cl)cc1
InChIInChI=1S/C19H17Cl2N3O2/c1-12(26)14-4-2-13(3-5-14)8-16-17(20)9-15(10-18(16)21)24-19(11-25)22-6-7-23-24/h2-5,7,9-11,19,22H,6,8H2,1H3
InChIKeyVZDBKGZLCLGNSV-UHFFFAOYSA-N
XLogP3.71
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(4-amino-2,6-dichlorophenyl)methyl]phenyl]ethanone
CID 22008583
1-[4-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]phenyl]ethanone
CID 1379354
1-[4-[4-[(2,3,4,5,6-pentafluorophenyl)methyl]phenyl]phenyl]ethanone
CID 19967831
1-[4-[(3,5-dimethylpiperazin-1-yl)methyl]phenyl]ethanone
CID 67364873
3-(4-acetylphenyl)propanal
CID 11030349
1-[4-[4-[(3,4-dichlorophenyl)methylsulfonyl]piperazin-1-yl]phenyl]ethanone
CID 56513255
1-[4-[[4-[(3-acetylphenyl)methyl]phenyl]methyl]phenyl]ethanone
CID 101265569
1-[4-[(4-ethylpiperidin-1-yl)methyl]phenyl]ethanone
CID 159274096
1-[4-[4-(3-methylbut-2-enyl)piperazin-1-yl]phenyl]ethanone
CID 39975587
2-(4-acetylphenyl)acetyl chloride
CID 19746515
1-[4-(4-benzylphenyl)phenyl]ethanone
CID 67858865
1-(4-chloro-3-propan-2-ylphenyl)ethanone
CID 58358949

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-acetylphenyl)methyl]-3,5-dichlorophenyl]-4,5-dihydro-3H-1,2,4-triazine-3-carbaldehyde?
The IUPAC name of 2-[4-[(4-acetylphenyl)methyl]-3,5-dichlorophenyl]-4,5-dihydro-3H-1,2,4-triazine-3-carbaldehyde (CID 174368414) is 2-[4-[(4-acetylphenyl)methyl]-3,5-dichlorophenyl]-4,5-dihydro-3H-1,2,4-triazine-3-carbaldehyde.
What is the SMILES notation for 2-[4-[(4-acetylphenyl)methyl]-3,5-dichlorophenyl]-4,5-dihydro-3H-1,2,4-triazine-3-carbaldehyde?
The canonical SMILES for 2-[4-[(4-acetylphenyl)methyl]-3,5-dichlorophenyl]-4,5-dihydro-3H-1,2,4-triazine-3-carbaldehyde is CC(=O)c1ccc(Cc2c(Cl)cc(N3N=CCNC3C=O)cc2Cl)cc1.
What is the InChIKey of 2-[4-[(4-acetylphenyl)methyl]-3,5-dichlorophenyl]-4,5-dihydro-3H-1,2,4-triazine-3-carbaldehyde?
The InChIKey is VZDBKGZLCLGNSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N3O2/c1-12(26)14-4-2-13(3-5-14)8-16-17(20)9-15(10-18(16)21)24-19(11-25)22-6-7-23-24/h2-5,7,9-11,19,22H,6,8H2,1H3.
What are the key properties of 2-[4-[(4-acetylphenyl)methyl]-3,5-dichlorophenyl]-4,5-dihydro-3H-1,2,4-triazine-3-carbaldehyde?
2-[4-[(4-acetylphenyl)methyl]-3,5-dichlorophenyl]-4,5-dihydro-3H-1,2,4-triazine-3-carbaldehyde has a molecular weight of 390.27 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-acetylphenyl)methyl]-3,5-dichlorophenyl]-4,5-dihydro-3H-1,2,4-triazine-3-carbaldehyde is sourced from PubChem (CID 174368414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).