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

C19H29N7 — CID 118709415

IUPAC9-dodecyl-6-(1,2,4-triazol-1-yl)purine
SMILESCCCCCCCCCCCCn1cnc2c(-n3cncn3)ncnc21
InChIInChI=1S/C19H29N7/c1-2-3-4-5-6-7-8-9-10-11-12-25-16-23-17-18(25)21-14-22-19(17)26-15-20-13-24-26/h13-16H,2-12H2,1H3
InChIKeyANRCHBWZQIQYDT-UHFFFAOYSA-N
MW355.49 g/mol
LogP4.33
Rot. Bonds12

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

9-dodecyl-6-(1,2,4-triazol-1-yl)purine (PubChem CID 118709415) has the molecular formula C19H29N7 and a molecular weight of 355.49 g/mol. Its IUPAC name is 9-dodecyl-6-(1,2,4-triazol-1-yl)purine.

Molecular Properties

Compound Name9-dodecyl-6-(1,2,4-triazol-1-yl)purine
PubChem CID118709415
Molecular FormulaC19H29N7
Molecular Weight355.49 g/mol
Exact Mass355.25
IUPAC Name9-dodecyl-6-(1,2,4-triazol-1-yl)purine
SMILESCCCCCCCCCCCCn1cnc2c(-n3cncn3)ncnc21
InChIInChI=1S/C19H29N7/c1-2-3-4-5-6-7-8-9-10-11-12-25-16-23-17-18(25)21-14-22-19(17)26-15-20-13-24-26/h13-16H,2-12H2,1H3
InChIKeyANRCHBWZQIQYDT-UHFFFAOYSA-N
XLogP4.33
TPSA74.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 54.33
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
9-(1-Azidododecan-3-yl)-6-chloropurine
CID 156697636
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-Fluoromethyl-heptyl)-9H-purin-6-ylamine
CID 9993035
9-(1-Azidomethyl-heptyl)-9H-purin-6-ylamine
CID 10334306
9-Decyl-6-(4-methylimidazol-1-yl)purine
CID 118709400
9-Hexyl-6-(1,2,4-triazol-1-yl)purine
CID 118709411

Frequently Asked Questions

What is the IUPAC name of 9-dodecyl-6-(1,2,4-triazol-1-yl)purine?
The IUPAC name of 9-dodecyl-6-(1,2,4-triazol-1-yl)purine (CID 118709415) is 9-dodecyl-6-(1,2,4-triazol-1-yl)purine.
What is the SMILES notation for 9-dodecyl-6-(1,2,4-triazol-1-yl)purine?
The canonical SMILES for 9-dodecyl-6-(1,2,4-triazol-1-yl)purine is CCCCCCCCCCCCn1cnc2c(-n3cncn3)ncnc21.
What is the InChIKey of 9-dodecyl-6-(1,2,4-triazol-1-yl)purine?
The InChIKey is ANRCHBWZQIQYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7/c1-2-3-4-5-6-7-8-9-10-11-12-25-16-23-17-18(25)21-14-22-19(17)26-15-20-13-24-26/h13-16H,2-12H2,1H3.
What are the key properties of 9-dodecyl-6-(1,2,4-triazol-1-yl)purine?
9-dodecyl-6-(1,2,4-triazol-1-yl)purine has a molecular weight of 355.49 g/mol, XLogP of 4.33, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-dodecyl-6-(1,2,4-triazol-1-yl)purine is sourced from PubChem (CID 118709415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).