methyl (E)-4-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]but-2-enoate

C15H20N4O3 — CID 146099695

IUPACmethyl (E)-4-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C1CCc2nnc(C3CC3)n2C1
InChIInChI=1S/C15H20N4O3/c1-22-13(20)3-2-8-16-15(21)11-6-7-12-17-18-14(10-4-5-10)19(12)9-11/h2-3,10-11H,4-9H2,1H3,(H,16,21)/b3-2+
InChIKeySHNZWSCPZJJCLT-NSCUHMNNSA-N
MW304.35 g/mol
LogP0.56
Rot. Bonds5

About methyl (E)-4-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]but-2-enoate

methyl (E)-4-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]but-2-enoate (PubChem CID 146099695) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is methyl (E)-4-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]but-2-enoate
PubChem CID146099695
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC Namemethyl (E)-4-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)C1CCc2nnc(C3CC3)n2C1
InChIInChI=1S/C15H20N4O3/c1-22-13(20)3-2-8-16-15(21)11-6-7-12-17-18-14(10-4-5-10)19(12)9-11/h2-3,10-11H,4-9H2,1H3,(H,16,21)/b3-2+
InChIKeySHNZWSCPZJJCLT-NSCUHMNNSA-N
XLogP0.56
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 50.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (E)-4-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]but-2-enoate with MolForge

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Related Compounds

methyl (2E)-3-({[3-(difluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-6-yl]methyl}carbamoyl)prop-2-enoate
CID 146099511
methyl (2E)-3-({[7-(trifluoromethyl)-5H,6H,7H,8H-[1,2,4]triazolo[4,3-a]pyridin-3-yl]methyl}carbamoyl)prop-2-enoate
CID 146099553
methyl (E)-5-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]pent-2-enoate
CID 154793765

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]but-2-enoate (CID 146099695) is methyl (E)-4-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]but-2-enoate is COC(=O)/C=C/CNC(=O)C1CCc2nnc(C3CC3)n2C1.
What is the InChIKey of methyl (E)-4-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]but-2-enoate?
The InChIKey is SHNZWSCPZJJCLT-NSCUHMNNSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-22-13(20)3-2-8-16-15(21)11-6-7-12-17-18-14(10-4-5-10)19(12)9-11/h2-3,10-11H,4-9H2,1H3,(H,16,21)/b3-2+.
What are the key properties of methyl (E)-4-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]but-2-enoate?
methyl (E)-4-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]but-2-enoate has a molecular weight of 304.35 g/mol, XLogP of 0.56, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[(3-cyclopropyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)amino]but-2-enoate is sourced from PubChem (CID 146099695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).