N-[(2-butoxy-3-pyridinyl)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

C16H18N6O3 — CID 126804329

IUPACN-[(2-butoxy-3-pyridinyl)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCCCCOc1ncccc1CNC(=O)c1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C16H18N6O3/c1-2-3-7-25-15-11(5-4-6-17-15)9-18-14(24)12-8-13(23)22-16(21-12)19-10-20-22/h4-6,8,10H,2-3,7,9H2,1H3,(H,18,24)(H,19,20,21)
InChIKeyRUZQOSFVERHXQI-UHFFFAOYSA-N
MW342.36 g/mol
LogP0.92
Rot. Bonds7

About N-[(2-butoxy-3-pyridinyl)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide

N-[(2-butoxy-3-pyridinyl)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide (PubChem CID 126804329) has the molecular formula C16H18N6O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is N-[(2-butoxy-3-pyridinyl)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2-butoxy-3-pyridinyl)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
PubChem CID126804329
Molecular FormulaC16H18N6O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC NameN-[(2-butoxy-3-pyridinyl)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
SMILESCCCCOc1ncccc1CNC(=O)c1cc(=O)n2[nH]cnc2n1
InChIInChI=1S/C16H18N6O3/c1-2-3-7-25-15-11(5-4-6-17-15)9-18-14(24)12-8-13(23)22-16(21-12)19-10-20-22/h4-6,8,10H,2-3,7,9H2,1H3,(H,18,24)(H,19,20,21)
InChIKeyRUZQOSFVERHXQI-UHFFFAOYSA-N
XLogP0.92
TPSA114.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-butoxy-3-pyridinyl)methyl]but-2-enamide
CID 126809112
N-[(2-butoxy-3-pyridinyl)methyl]-2-[4-(trifluoromethyl)phenyl]acetamide
CID 52760208
(2R)-N-[(2-butoxy-3-pyridinyl)methyl]-2,4-dihydroxy-3,3-dimethylbutanamide
CID 126829299
N-[(2-butoxy-3-pyridinyl)methyl]-7-methoxy-2-methylquinoline-3-carboxamide
CID 60589587
(4R)-N-[(2-butoxy-3-pyridinyl)methyl]-2-oxo-1,3-oxazolidine-4-carboxamide
CID 126840794
N-[(2-ethoxy-3-pyridinyl)methyl]-2-oxo-1,3-dihydroimidazo[4,5-b]pyridine-5-carboxamide
CID 119052185
5-bromo-N-[(2-butoxy-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 52815228
3-[[(2-butoxy-3-pyridinyl)methylamino]methyl]benzoic acid
CID 122030752
1-[(2-butoxy-3-pyridinyl)methyl]-3-butyl-2-methylguanidine
CID 111150836
1-methyl-2-oxo-N-[[2-(4-propoxyphenoxy)-3-pyridinyl]methyl]pyridine-4-carboxamide
CID 55803883
7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide
CID 130927911
N-[(2-butoxy-3-pyridinyl)methyl]-2-chloro-2-fluoroacetamide;2,2,2-trifluoroacetic acid
CID 166427986

Frequently Asked Questions

What is the IUPAC name of N-[(2-butoxy-3-pyridinyl)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?
The IUPAC name of N-[(2-butoxy-3-pyridinyl)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide (CID 126804329) is N-[(2-butoxy-3-pyridinyl)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2-butoxy-3-pyridinyl)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?
The canonical SMILES for N-[(2-butoxy-3-pyridinyl)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide is CCCCOc1ncccc1CNC(=O)c1cc(=O)n2[nH]cnc2n1.
What is the InChIKey of N-[(2-butoxy-3-pyridinyl)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?
The InChIKey is RUZQOSFVERHXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3/c1-2-3-7-25-15-11(5-4-6-17-15)9-18-14(24)12-8-13(23)22-16(21-12)19-10-20-22/h4-6,8,10H,2-3,7,9H2,1H3,(H,18,24)(H,19,20,21).
What are the key properties of N-[(2-butoxy-3-pyridinyl)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide?
N-[(2-butoxy-3-pyridinyl)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide has a molecular weight of 342.36 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butoxy-3-pyridinyl)methyl]-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-5-carboxamide is sourced from PubChem (CID 126804329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).