4-butyl-6-methyl-2H-triazolo[4,5-d]pyrimidine-5,7-dione

C9H13N5O2 — CID 6409175

IUPAC4-butyl-6-methyl-2H-triazolo[4,5-d]pyrimidine-5,7-dione
SMILESCCCCn1c(=O)n(C)c(=O)c2n[nH]nc21
InChIInChI=1S/C9H13N5O2/c1-3-4-5-14-7-6(10-12-11-7)8(15)13(2)9(14)16/h3-5H2,1-2H3,(H,10,11,12)
InChIKeyAFYLSNCWBYMPLW-UHFFFAOYSA-N
MW223.24 g/mol
LogP-0.38
Rot. Bonds3

About 4-butyl-6-methyl-2H-triazolo[4,5-d]pyrimidine-5,7-dione

4-butyl-6-methyl-2H-triazolo[4,5-d]pyrimidine-5,7-dione (PubChem CID 6409175) has the molecular formula C9H13N5O2 and a molecular weight of 223.24 g/mol. Its IUPAC name is 4-butyl-6-methyl-2H-triazolo[4,5-d]pyrimidine-5,7-dione.

Molecular Properties

Compound Name4-butyl-6-methyl-2H-triazolo[4,5-d]pyrimidine-5,7-dione
PubChem CID6409175
Molecular FormulaC9H13N5O2
Molecular Weight223.24 g/mol
Exact Mass223.11
IUPAC Name4-butyl-6-methyl-2H-triazolo[4,5-d]pyrimidine-5,7-dione
SMILESCCCCn1c(=O)n(C)c(=O)c2n[nH]nc21
InChIInChI=1S/C9H13N5O2/c1-3-4-5-14-7-6(10-12-11-7)8(15)13(2)9(14)16/h3-5H2,1-2H3,(H,10,11,12)
InChIKeyAFYLSNCWBYMPLW-UHFFFAOYSA-N
XLogP-0.38
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.24
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-amino-3-butyl-1-methyl-7H-purine-2,6-dione
CID 82464669
3-butyl-7-ethyl-1-methyl-8-(methylamino)purine-2,6-dione
CID 82464795
1-butyl-3-ethyl-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 166726321
8-amino-9-butyl-1,3-dimethylpurine-2,6-dione
CID 82463788
2-(3-butyl-1-methyl-2,6-dioxo-7H-purin-8-yl)acetic acid
CID 82464681
1,3-dihexyl-5-methyl-1,3,5-triazinane-2,4,6-trione
CID 140791594
7-(2-aminoethyl)-3-butyl-8-ethyl-1-methylpurine-2,6-dione
CID 82465901
1-butyl-3-methyl-2,4-dioxopyrido[2,3-d]pyrimidine-6-carbaldehyde
CID 55243046
1,3-dibutyl-8-iodo-7H-purine-2,6-dione
CID 11406633
8-bromo-1-butyl-7-ethyl-3-methylpurine-2,6-dione
CID 90440976
7-butyl-1,3,8-trimethylpurine-2,6-dione;N-methylmethanamine;hydrochloride
CID 20562670
1-methyl-3-pentyl-6-sulfanylidene-7H-purin-2-one
CID 138319547

Frequently Asked Questions

What is the IUPAC name of 4-butyl-6-methyl-2H-triazolo[4,5-d]pyrimidine-5,7-dione?
The IUPAC name of 4-butyl-6-methyl-2H-triazolo[4,5-d]pyrimidine-5,7-dione (CID 6409175) is 4-butyl-6-methyl-2H-triazolo[4,5-d]pyrimidine-5,7-dione.
What is the SMILES notation for 4-butyl-6-methyl-2H-triazolo[4,5-d]pyrimidine-5,7-dione?
The canonical SMILES for 4-butyl-6-methyl-2H-triazolo[4,5-d]pyrimidine-5,7-dione is CCCCn1c(=O)n(C)c(=O)c2n[nH]nc21.
What is the InChIKey of 4-butyl-6-methyl-2H-triazolo[4,5-d]pyrimidine-5,7-dione?
The InChIKey is AFYLSNCWBYMPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5O2/c1-3-4-5-14-7-6(10-12-11-7)8(15)13(2)9(14)16/h3-5H2,1-2H3,(H,10,11,12).
What are the key properties of 4-butyl-6-methyl-2H-triazolo[4,5-d]pyrimidine-5,7-dione?
4-butyl-6-methyl-2H-triazolo[4,5-d]pyrimidine-5,7-dione has a molecular weight of 223.24 g/mol, XLogP of -0.38, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-6-methyl-2H-triazolo[4,5-d]pyrimidine-5,7-dione is sourced from PubChem (CID 6409175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).