butyl [1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

C10H12N4O2 — CID 2068816

IUPACbutyl [1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCCCOC(=O)c1nc2ncccn2n1
InChIInChI=1S/C10H12N4O2/c1-2-3-7-16-9(15)8-12-10-11-5-4-6-14(10)13-8/h4-6H,2-3,7H2,1H3
InChIKeyWDURIAMRQLAEFC-UHFFFAOYSA-N
MW220.23 g/mol
LogP1.08
Rot. Bonds4

About butyl [1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate

butyl [1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 2068816) has the molecular formula C10H12N4O2 and a molecular weight of 220.23 g/mol. Its IUPAC name is butyl [1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Namebutyl [1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID2068816
Molecular FormulaC10H12N4O2
Molecular Weight220.23 g/mol
Exact Mass220.10
IUPAC Namebutyl [1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCCCOC(=O)c1nc2ncccn2n1
InChIInChI=1S/C10H12N4O2/c1-2-3-7-16-9(15)8-12-10-11-5-4-6-14(10)13-8/h4-6H,2-3,7H2,1H3
InChIKeyWDURIAMRQLAEFC-UHFFFAOYSA-N
XLogP1.08
TPSA69.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.23
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-hexyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 171315776
butyl 5-phenyl-7-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate
CID 171983329
butyl imidazo[1,2-a]pyridine-2-carboxylate
CID 112724658
butyl 3-bromopyridine-2-carboxylate
CID 107519649
butyl 2-chloropyridine-3-carboxylate
CID 11310412
ethane;[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 90849643
N-(cyclohexylmethyl)-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 24870601
butyl 2,6-dimethylpyridine-4-carboxylate
CID 66665942
N-[(1R)-1-[4-[(2R)-butan-2-yl]phenyl]ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 51851731
dibutyl benzene-1,2-dicarboxylate
CID 69108201
N-[1-(2-ethylpyrazol-3-yl)ethyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 19583682
N-[2-methyl-4-(2,2,2-trifluoroethoxy)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
CID 44824647

Frequently Asked Questions

What is the IUPAC name of butyl [1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of butyl [1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate (CID 2068816) is butyl [1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for butyl [1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for butyl [1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is CCCCOC(=O)c1nc2ncccn2n1.
What is the InChIKey of butyl [1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is WDURIAMRQLAEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N4O2/c1-2-3-7-16-9(15)8-12-10-11-5-4-6-14(10)13-8/h4-6H,2-3,7H2,1H3.
What are the key properties of butyl [1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate?
butyl [1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 220.23 g/mol, XLogP of 1.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl [1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 2068816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).