4,4-diethyl-5-methyl-7H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium

C10H17N4+ — CID 19365435

IUPAC4,4-diethyl-5-methyl-7H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium
SMILESCC[N+]1(CC)C(C)=CCn2ncnc21
InChIInChI=1S/C10H17N4/c1-4-14(5-2)9(3)6-7-13-10(14)11-8-12-13/h6,8H,4-5,7H2,1-3H3/q+1
InChIKeyDFFYIYBBURNHDL-UHFFFAOYSA-N
MW193.27 g/mol
LogP1.54
Rot. Bonds2

About 4,4-diethyl-5-methyl-7H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium

4,4-diethyl-5-methyl-7H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium (PubChem CID 19365435) has the molecular formula C10H17N4+ and a molecular weight of 193.27 g/mol. Its IUPAC name is 4,4-diethyl-5-methyl-7H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium.

Molecular Properties

Compound Name4,4-diethyl-5-methyl-7H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium
PubChem CID19365435
Molecular FormulaC10H17N4+
Molecular Weight193.27 g/mol
Exact Mass193.14
IUPAC Name4,4-diethyl-5-methyl-7H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium
SMILESCC[N+]1(CC)C(C)=CCn2ncnc21
InChIInChI=1S/C10H17N4/c1-4-14(5-2)9(3)6-7-13-10(14)11-8-12-13/h6,8H,4-5,7H2,1-3H3/q+1
InChIKeyDFFYIYBBURNHDL-UHFFFAOYSA-N
XLogP1.54
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.27
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

N,N,5-trimethyl-7H-[1,2,4]triazolo[1,5-a]pyrimidin-4-amine
CID 66716527
1-But-2-en-2-yl-1,2,4-triazole
CID 91340309
5-Methyl-4,7-dihydro[1,2,4]triazolo[1,5-a]pyrimidine
CID 136456978
N-(2-prop-1-en-2-yl-1,2,4-triazol-3-yl)methanimine
CID 143935792
4-[(E)-but-2-en-2-yl]-1,2,4-triazole;ethane
CID 144852925
5-methyl-4-prop-2-enyl-7H-tetrazolo[1,5-a]pyrimidine
CID 160742485
(Z)-N-propan-2-yl-N-[2-(1,2,4-triazol-1-yl)ethyl]prop-1-en-1-amine
CID 169983571
1-methyl-4-(1,2,4-triazol-1-yl)-3,6-dihydro-2H-pyridine
CID 173107870
N,N,5-trimethyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
CID 352450
N,N-dimethyl-1-prop-1-en-2-yl-1,2,4-triazol-3-amine
CID 21812251
N,N-dimethyl-1-[(E)-pent-2-en-3-yl]-1,2,4-triazol-3-amine
CID 21812253
1-(3-methyl-2-buten-1-yl)-4-[2-(1H-1,2,4-triazol-1-yl)ethyl]piperazine
CID 70759094

Frequently Asked Questions

What is the IUPAC name of 4,4-diethyl-5-methyl-7H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium?
The IUPAC name of 4,4-diethyl-5-methyl-7H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium (CID 19365435) is 4,4-diethyl-5-methyl-7H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium.
What is the SMILES notation for 4,4-diethyl-5-methyl-7H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium?
The canonical SMILES for 4,4-diethyl-5-methyl-7H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium is CC[N+]1(CC)C(C)=CCn2ncnc21.
What is the InChIKey of 4,4-diethyl-5-methyl-7H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium?
The InChIKey is DFFYIYBBURNHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N4/c1-4-14(5-2)9(3)6-7-13-10(14)11-8-12-13/h6,8H,4-5,7H2,1-3H3/q+1.
What are the key properties of 4,4-diethyl-5-methyl-7H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium?
4,4-diethyl-5-methyl-7H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium has a molecular weight of 193.27 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-diethyl-5-methyl-7H-[1,2,4]triazolo[1,5-a]pyrimidin-4-ium is sourced from PubChem (CID 19365435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).