methyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate

C16H20N6O3 — CID 166423329

IUPACmethyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate
SMILESC#CCCC1(CCC(=O)Nc2nc3n(n2)CC(C(=O)OC)CC3)N=N1
InChIInChI=1S/C16H20N6O3/c1-3-4-8-16(20-21-16)9-7-13(23)18-15-17-12-6-5-11(14(24)25-2)10-22(12)19-15/h1,11H,4-10H2,2H3,(H,18,19,23)
InChIKeyIYFZMPCPKNFADD-UHFFFAOYSA-N
MW344.38 g/mol
LogP1.31
Rot. Bonds7

About methyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate

methyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate (PubChem CID 166423329) has the molecular formula C16H20N6O3 and a molecular weight of 344.38 g/mol. Its IUPAC name is methyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate
PubChem CID166423329
Molecular FormulaC16H20N6O3
Molecular Weight344.38 g/mol
Exact Mass344.16
IUPAC Namemethyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate
SMILESC#CCCC1(CCC(=O)Nc2nc3n(n2)CC(C(=O)OC)CC3)N=N1
InChIInChI=1S/C16H20N6O3/c1-3-4-8-16(20-21-16)9-7-13(23)18-15-17-12-6-5-11(14(24)25-2)10-22(12)19-15/h1,11H,4-10H2,2H3,(H,18,19,23)
InChIKeyIYFZMPCPKNFADD-UHFFFAOYSA-N
XLogP1.31
TPSA110.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate?
The IUPAC name of methyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate (CID 166423329) is methyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate.
What is the SMILES notation for methyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate?
The canonical SMILES for methyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate is C#CCCC1(CCC(=O)Nc2nc3n(n2)CC(C(=O)OC)CC3)N=N1.
What is the InChIKey of methyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate?
The InChIKey is IYFZMPCPKNFADD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O3/c1-3-4-8-16(20-21-16)9-7-13(23)18-15-17-12-6-5-11(14(24)25-2)10-22(12)19-15/h1,11H,4-10H2,2H3,(H,18,19,23).
What are the key properties of methyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate?
methyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate has a molecular weight of 344.38 g/mol, XLogP of 1.31, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-6-carboxylate is sourced from PubChem (CID 166423329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).