methyl 4-[2-(methylamino)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate

C14H19N5O3 — CID 143541402

IUPACmethyl 4-[2-(methylamino)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
SMILESCNc1nn2c(C3CCC(C(=O)OC)CC3)ncc2c(=O)[nH]1
InChIInChI=1S/C14H19N5O3/c1-15-14-17-12(20)10-7-16-11(19(10)18-14)8-3-5-9(6-4-8)13(21)22-2/h7-9H,3-6H2,1-2H3,(H2,15,17,18,20)
InChIKeyMTPDHRIYKGYZHV-UHFFFAOYSA-N
MW305.34 g/mol
LogP0.91
Rot. Bonds3

About methyl 4-[2-(methylamino)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate

methyl 4-[2-(methylamino)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate (PubChem CID 143541402) has the molecular formula C14H19N5O3 and a molecular weight of 305.34 g/mol. Its IUPAC name is methyl 4-[2-(methylamino)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(methylamino)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
PubChem CID143541402
Molecular FormulaC14H19N5O3
Molecular Weight305.34 g/mol
Exact Mass305.15
IUPAC Namemethyl 4-[2-(methylamino)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate
SMILESCNc1nn2c(C3CCC(C(=O)OC)CC3)ncc2c(=O)[nH]1
InChIInChI=1S/C14H19N5O3/c1-15-14-17-12(20)10-7-16-11(19(10)18-14)8-3-5-9(6-4-8)13(21)22-2/h7-9H,3-6H2,1-2H3,(H2,15,17,18,20)
InChIKeyMTPDHRIYKGYZHV-UHFFFAOYSA-N
XLogP0.91
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[2-(methylamino)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(methylamino)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?
The IUPAC name of methyl 4-[2-(methylamino)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate (CID 143541402) is methyl 4-[2-(methylamino)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 4-[2-(methylamino)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?
The canonical SMILES for methyl 4-[2-(methylamino)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate is CNc1nn2c(C3CCC(C(=O)OC)CC3)ncc2c(=O)[nH]1.
What is the InChIKey of methyl 4-[2-(methylamino)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?
The InChIKey is MTPDHRIYKGYZHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5O3/c1-15-14-17-12(20)10-7-16-11(19(10)18-14)8-3-5-9(6-4-8)13(21)22-2/h7-9H,3-6H2,1-2H3,(H2,15,17,18,20).
What are the key properties of methyl 4-[2-(methylamino)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate?
methyl 4-[2-(methylamino)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate has a molecular weight of 305.34 g/mol, XLogP of 0.91, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(methylamino)-4-oxo-3H-imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexane-1-carboxylate is sourced from PubChem (CID 143541402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).