4-[5-[(2-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde

C16H20N6O — CID 112946660

IUPAC4-[5-[(2-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
SMILESCc1ccccc1CNc1cnnc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C16H20N6O/c1-13-4-2-3-5-14(13)10-17-15-11-18-20-16(19-15)22-8-6-21(12-23)7-9-22/h2-5,11-12H,6-10H2,1H3,(H,17,19,20)
InChIKeyPDYHRYGLTYOLMA-UHFFFAOYSA-N
MW312.38 g/mol
LogP1.07
Rot. Bonds5

About 4-[5-[(2-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde

4-[5-[(2-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde (PubChem CID 112946660) has the molecular formula C16H20N6O and a molecular weight of 312.38 g/mol. Its IUPAC name is 4-[5-[(2-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-[5-[(2-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
PubChem CID112946660
Molecular FormulaC16H20N6O
Molecular Weight312.38 g/mol
Exact Mass312.17
IUPAC Name4-[5-[(2-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
SMILESCc1ccccc1CNc1cnnc(N2CCN(C=O)CC2)n1
InChIInChI=1S/C16H20N6O/c1-13-4-2-3-5-14(13)10-17-15-11-18-20-16(19-15)22-8-6-21(12-23)7-9-22/h2-5,11-12H,6-10H2,1H3,(H,17,19,20)
InChIKeyPDYHRYGLTYOLMA-UHFFFAOYSA-N
XLogP1.07
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[5-[(2-chlorophenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946667
3-[4-(2-methoxyphenyl)piperazin-1-yl]-N-[(2-methylphenyl)methyl]-1,2,4-triazin-5-amine
CID 112947900
4-[5-(tert-butylamino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946711
4-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112944713
N-[(2-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112945960
N-[(2-fluorophenyl)methyl]-3-[4-(2-fluorophenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
CID 112949572
4-[5-(4-chloroanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946753
1-[4-[5-[(4-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947004
N-[(2-fluorophenyl)methyl]-3-(4-methylpiperidin-1-yl)-1,2,4-triazin-5-amine
CID 112942765
4-[5-(4-phenoxyanilino)-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112946795
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-triazin-5-amine
CID 112950754
1-[4-[5-[(3-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947003

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
The IUPAC name of 4-[5-[(2-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde (CID 112946660) is 4-[5-[(2-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde.
What is the SMILES notation for 4-[5-[(2-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
The canonical SMILES for 4-[5-[(2-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde is Cc1ccccc1CNc1cnnc(N2CCN(C=O)CC2)n1.
What is the InChIKey of 4-[5-[(2-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
The InChIKey is PDYHRYGLTYOLMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O/c1-13-4-2-3-5-14(13)10-17-15-11-18-20-16(19-15)22-8-6-21(12-23)7-9-22/h2-5,11-12H,6-10H2,1H3,(H,17,19,20).
What are the key properties of 4-[5-[(2-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde?
4-[5-[(2-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde has a molecular weight of 312.38 g/mol, XLogP of 1.07, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-methylphenyl)methylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde is sourced from PubChem (CID 112946660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).