N-butyl-3-methyltriazolo[4,5-d]pyrimidin-7-amine

C9H14N6 — CID 7424115

IUPACN-butyl-3-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCCCNc1ncnc2c1nnn2C
InChIInChI=1S/C9H14N6/c1-3-4-5-10-8-7-9(12-6-11-8)15(2)14-13-7/h6H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyUBGUOXVLUXFMMD-UHFFFAOYSA-N
MW206.25 g/mol
LogP0.97
Rot. Bonds4

About N-butyl-3-methyltriazolo[4,5-d]pyrimidin-7-amine

N-butyl-3-methyltriazolo[4,5-d]pyrimidin-7-amine (PubChem CID 7424115) has the molecular formula C9H14N6 and a molecular weight of 206.25 g/mol. Its IUPAC name is N-butyl-3-methyltriazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound NameN-butyl-3-methyltriazolo[4,5-d]pyrimidin-7-amine
PubChem CID7424115
Molecular FormulaC9H14N6
Molecular Weight206.25 g/mol
Exact Mass206.13
IUPAC NameN-butyl-3-methyltriazolo[4,5-d]pyrimidin-7-amine
SMILESCCCCNc1ncnc2c1nnn2C
InChIInChI=1S/C9H14N6/c1-3-4-5-10-8-7-9(12-6-11-8)15(2)14-13-7/h6H,3-5H2,1-2H3,(H,10,11,12)
InChIKeyUBGUOXVLUXFMMD-UHFFFAOYSA-N
XLogP0.97
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.25
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Isopentenyladenine
CID 92180
3H-1,2,3-Triazolo(4,5-d)pyrimidin-7-amine
CID 70746
9-Ethyladenine
CID 7
8-Bromo-9-ethyladenine
CID 5248753
2-Methyladenine
CID 15048
9H-Purin-6-amine, N,9-dimethyl-
CID 94845
N-Cyclopentyl-9-methyl-9H-purin-6-amine
CID 4401
6-(4-methylpiperazin-1-yl)-7H-purine
CID 756701
9-Propyl-9h-purin-6-amine
CID 247436
N-cyclohexyl-7H-purin-6-amine
CID 658219
N,N-dibutyl-7H-purin-6-amine
CID 2155055
9-cyclopropyl-9H-purin-6-amine
CID 414708

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-methyltriazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of N-butyl-3-methyltriazolo[4,5-d]pyrimidin-7-amine (CID 7424115) is N-butyl-3-methyltriazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for N-butyl-3-methyltriazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for N-butyl-3-methyltriazolo[4,5-d]pyrimidin-7-amine is CCCCNc1ncnc2c1nnn2C.
What is the InChIKey of N-butyl-3-methyltriazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is UBGUOXVLUXFMMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6/c1-3-4-5-10-8-7-9(12-6-11-8)15(2)14-13-7/h6H,3-5H2,1-2H3,(H,10,11,12).
What are the key properties of N-butyl-3-methyltriazolo[4,5-d]pyrimidin-7-amine?
N-butyl-3-methyltriazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 206.25 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-methyltriazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 7424115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).