5-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine

C15H16ClN5 — CID 152530328

IUPAC5-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine
SMILESCCCCc1ncc2nnn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C15H16ClN5/c1-2-3-8-14-17-9-13-15(18-14)21(20-19-13)10-11-6-4-5-7-12(11)16/h4-7,9H,2-3,8,10H2,1H3
InChIKeyYJKDCZLPIBOXFJ-UHFFFAOYSA-N
MW301.78 g/mol
LogP3.27
Rot. Bonds5

About 5-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine

5-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine (PubChem CID 152530328) has the molecular formula C15H16ClN5 and a molecular weight of 301.78 g/mol. Its IUPAC name is 5-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine
PubChem CID152530328
Molecular FormulaC15H16ClN5
Molecular Weight301.78 g/mol
Exact Mass301.11
IUPAC Name5-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine
SMILESCCCCc1ncc2nnn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C15H16ClN5/c1-2-3-8-14-17-9-13-15(18-14)21(20-19-13)10-11-6-4-5-7-12(11)16/h4-7,9H,2-3,8,10H2,1H3
InChIKeyYJKDCZLPIBOXFJ-UHFFFAOYSA-N
XLogP3.27
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.78
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-butyl-7-chloro-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine
CID 150260042
1-benzyl-6-butylpyrazolo[3,4-d]pyrimidine
CID 22115454
9-benzyl-2-pentylpurine
CID 54073118
azane;1-butyl-2-chlorobenzene
CID 19011342
1-[(2-chlorophenyl)methyl]-5-ethyltriazol-4-amine
CID 79542823
3-[(2-chlorophenyl)methyl]-N,N-dimethyltriazolo[4,5-d]pyrimidin-7-amine
CID 19767721
3-[(2-chlorophenyl)methyl]-6-[(2-methylphenyl)methyl]triazolo[4,5-d]pyrimidin-7-one
CID 53331732
[3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidin-7-yl]hydrazine
CID 11780774
2-butyl-1-[(2-chlorophenyl)methyl]imidazole-4-carbaldehyde
CID 54125774
[1-[(2-chlorophenyl)methyl]-5-methyltriazol-4-yl]methanol
CID 82203375
5-tert-butyl-3-[(2-chlorophenyl)methyl]-7-(5-methyl-2-pyridinyl)triazolo[4,5-d]pyrimidine
CID 121320655
3-[(2-chlorophenyl)methyl]-N-(3-ethoxypropyl)triazolo[4,5-d]pyrimidin-7-amine
CID 43816100

Frequently Asked Questions

What is the IUPAC name of 5-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine (CID 152530328) is 5-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine is CCCCc1ncc2nnn(Cc3ccccc3Cl)c2n1.
What is the InChIKey of 5-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine?
The InChIKey is YJKDCZLPIBOXFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN5/c1-2-3-8-14-17-9-13-15(18-14)21(20-19-13)10-11-6-4-5-7-12(11)16/h4-7,9H,2-3,8,10H2,1H3.
What are the key properties of 5-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine?
5-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine has a molecular weight of 301.78 g/mol, XLogP of 3.27, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-3-[(2-chlorophenyl)methyl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 152530328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).