9-heptyl-6-(1,2,4-triazol-1-yl)purine

C14H19N7 — CID 118709412

IUPAC9-heptyl-6-(1,2,4-triazol-1-yl)purine
SMILESCCCCCCCn1cnc2c(-n3cncn3)ncnc21
InChIInChI=1S/C14H19N7/c1-2-3-4-5-6-7-20-11-18-12-13(20)16-9-17-14(12)21-10-15-8-19-21/h8-11H,2-7H2,1H3
InChIKeyJFGUPYFWTFKLHK-UHFFFAOYSA-N
MW285.35 g/mol
LogP2.38
Rot. Bonds7

About 9-heptyl-6-(1,2,4-triazol-1-yl)purine

9-heptyl-6-(1,2,4-triazol-1-yl)purine (PubChem CID 118709412) has the molecular formula C14H19N7 and a molecular weight of 285.35 g/mol. Its IUPAC name is 9-heptyl-6-(1,2,4-triazol-1-yl)purine.

Molecular Properties

Compound Name9-heptyl-6-(1,2,4-triazol-1-yl)purine
PubChem CID118709412
Molecular FormulaC14H19N7
Molecular Weight285.35 g/mol
Exact Mass285.17
IUPAC Name9-heptyl-6-(1,2,4-triazol-1-yl)purine
SMILESCCCCCCCn1cnc2c(-n3cncn3)ncnc21
InChIInChI=1S/C14H19N7/c1-2-3-4-5-6-7-20-11-18-12-13(20)16-9-17-14(12)21-10-15-8-19-21/h8-11H,2-7H2,1H3
InChIKeyJFGUPYFWTFKLHK-UHFFFAOYSA-N
XLogP2.38
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ST-1535
CID 9860294
9-Methyl-2-pentyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
CID 9814428
Adenine, 9,9'ethylenebis(N,N-dimethyl-
CID 243877
2-Tert-butyl-9-[(1-methyltetrazol-5-yl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine
CID 86764378
2-Tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(1-methyltetrazol-5-yl)methyl]purine
CID 86765029
3-methyl-7-piperidin-1-yl-3H-[1,2,3]triazolo[4,5-d]pyrimidine
CID 7424081
4-Methyl-1-{3-methyl-3H-[1,2,3]triazolo[4,5-D]pyrimidin-7-YL}piperidine
CID 7424084
9-(1-Azidomethyl-heptyl)-9H-purin-6-ylamine
CID 10334306
9-Hexyl-6-(1,2,4-triazol-1-yl)purine
CID 118709411
9-Octyl-6-(1,2,4-triazol-1-yl)purine
CID 118709413
9-Decyl-6-(1,2,4-triazol-1-yl)purine
CID 118709414
7-Heptyl-[1,2,4]triazolo[3,4-f]purine
CID 118709427

Frequently Asked Questions

What is the IUPAC name of 9-heptyl-6-(1,2,4-triazol-1-yl)purine?
The IUPAC name of 9-heptyl-6-(1,2,4-triazol-1-yl)purine (CID 118709412) is 9-heptyl-6-(1,2,4-triazol-1-yl)purine.
What is the SMILES notation for 9-heptyl-6-(1,2,4-triazol-1-yl)purine?
The canonical SMILES for 9-heptyl-6-(1,2,4-triazol-1-yl)purine is CCCCCCCn1cnc2c(-n3cncn3)ncnc21.
What is the InChIKey of 9-heptyl-6-(1,2,4-triazol-1-yl)purine?
The InChIKey is JFGUPYFWTFKLHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N7/c1-2-3-4-5-6-7-20-11-18-12-13(20)16-9-17-14(12)21-10-15-8-19-21/h8-11H,2-7H2,1H3.
What are the key properties of 9-heptyl-6-(1,2,4-triazol-1-yl)purine?
9-heptyl-6-(1,2,4-triazol-1-yl)purine has a molecular weight of 285.35 g/mol, XLogP of 2.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-heptyl-6-(1,2,4-triazol-1-yl)purine is sourced from PubChem (CID 118709412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).