4-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbaldehyde

C10H13N7O — CID 7424110

IUPAC4-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbaldehyde
SMILESCn1nnc2c(N3CCN(C=O)CC3)ncnc21
InChIInChI=1S/C10H13N7O/c1-15-9-8(13-14-15)10(12-6-11-9)17-4-2-16(7-18)3-5-17/h6-7H,2-5H2,1H3
InChIKeyRFGHBQOLGFAILF-UHFFFAOYSA-N
MW247.26 g/mol
LogP-0.96
Rot. Bonds2

About 4-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbaldehyde

4-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbaldehyde (PubChem CID 7424110) has the molecular formula C10H13N7O and a molecular weight of 247.26 g/mol. Its IUPAC name is 4-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbaldehyde.

Molecular Properties

Compound Name4-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbaldehyde
PubChem CID7424110
Molecular FormulaC10H13N7O
Molecular Weight247.26 g/mol
Exact Mass247.12
IUPAC Name4-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbaldehyde
SMILESCn1nnc2c(N3CCN(C=O)CC3)ncnc21
InChIInChI=1S/C10H13N7O/c1-15-9-8(13-14-15)10(12-6-11-9)17-4-2-16(7-18)3-5-17/h6-7H,2-5H2,1H3
InChIKeyRFGHBQOLGFAILF-UHFFFAOYSA-N
XLogP-0.96
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 5-0.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine
CID 7424099
7-[4-(2,5-difluorophenyl)piperazin-1-yl]-3-methyltriazolo[4,5-d]pyrimidine
CID 136552984
3-methyl-7-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]triazolo[4,5-d]pyrimidine
CID 7192825
3-methyl-7-[4-[(4-methyl-1,2,4-triazol-3-yl)methyl]piperidin-1-yl]triazolo[4,5-d]pyrimidine
CID 167852100
[4-(2-chlorophenyl)piperazin-1-yl]-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone
CID 90557457
N-(4-methylcyclohexyl)-2-[4-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperazin-1-yl]acetamide
CID 136552953
(4-hydroxypiperidin-1-yl)-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone
CID 90557446
N-(cyclohexylmethyl)-1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidine-3-carboxamide
CID 90557585
[4-(2-methoxyphenyl)piperazin-1-yl]-[1-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)azetidin-3-yl]methanone
CID 90557462
3-benzyl-7-(4-methylpiperazin-1-yl)triazolo[4,5-d]pyrimidine
CID 1446155
4-(7H-purin-6-yl)piperazine-1-carbaldehyde
CID 118720796
3-ethyl-7-(4-ethylpiperazin-1-yl)triazolo[4,5-d]pyrimidine
CID 7584344

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbaldehyde?
The IUPAC name of 4-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbaldehyde (CID 7424110) is 4-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbaldehyde.
What is the SMILES notation for 4-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbaldehyde?
The canonical SMILES for 4-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbaldehyde is Cn1nnc2c(N3CCN(C=O)CC3)ncnc21.
What is the InChIKey of 4-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbaldehyde?
The InChIKey is RFGHBQOLGFAILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7O/c1-15-9-8(13-14-15)10(12-6-11-9)17-4-2-16(7-18)3-5-17/h6-7H,2-5H2,1H3.
What are the key properties of 4-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbaldehyde?
4-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbaldehyde has a molecular weight of 247.26 g/mol, XLogP of -0.96, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyltriazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carbaldehyde is sourced from PubChem (CID 7424110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).