4-ethyl-1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carbonyl]piperidine-4-carbonitrile

C18H20N8O2 — CID 137049021

IUPAC4-ethyl-1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carbonyl]piperidine-4-carbonitrile
SMILESCCC1(C#N)CCN(C(=O)c2nnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIInChI=1S/C18H20N8O2/c1-3-18(11-19)6-9-24(10-7-18)16(28)14-12(2)26(23-21-14)17-20-15(27)13-5-4-8-25(13)22-17/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,20,22,27)
InChIKeyOFHPOUZZASXDRP-UHFFFAOYSA-N
MW380.41 g/mol
LogP1.07
Rot. Bonds3

About 4-ethyl-1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carbonyl]piperidine-4-carbonitrile

4-ethyl-1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carbonyl]piperidine-4-carbonitrile (PubChem CID 137049021) has the molecular formula C18H20N8O2 and a molecular weight of 380.41 g/mol. Its IUPAC name is 4-ethyl-1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carbonyl]piperidine-4-carbonitrile.

Molecular Properties

Compound Name4-ethyl-1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carbonyl]piperidine-4-carbonitrile
PubChem CID137049021
Molecular FormulaC18H20N8O2
Molecular Weight380.41 g/mol
Exact Mass380.17
IUPAC Name4-ethyl-1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carbonyl]piperidine-4-carbonitrile
SMILESCCC1(C#N)CCN(C(=O)c2nnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
InChIInChI=1S/C18H20N8O2/c1-3-18(11-19)6-9-24(10-7-18)16(28)14-12(2)26(23-21-14)17-20-15(27)13-5-4-8-25(13)22-17/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,20,22,27)
InChIKeyOFHPOUZZASXDRP-UHFFFAOYSA-N
XLogP1.07
TPSA124.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-ethyl-1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carbonyl]piperidine-4-carbonitrile with MolForge

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Related Compounds

CID 137049058
CID 137049058
tert-butyl 2-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 137049022
2-[4-(6-azaspiro[2.5]octane-6-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049031
2-[4-(2-azaspiro[3.4]octane-2-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049059
2-[4-(5-azaspiro[2.5]octane-5-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049066
2-[4-[4-(4-fluorophenyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049067
1-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]cyclopropane-1-carbonitrile
CID 137049072
2-[5-methyl-4-[4-(2,2,2-trifluoroethoxy)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049079
2-[5-methyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049104
2-methyl-2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]propanenitrile
CID 137049190
2-[4-[4-(2,2,2-trifluoroethyl)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049232
2-[4-(6-azaspiro[2.5]octane-6-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049267

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carbonyl]piperidine-4-carbonitrile?
The IUPAC name of 4-ethyl-1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carbonyl]piperidine-4-carbonitrile (CID 137049021) is 4-ethyl-1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carbonyl]piperidine-4-carbonitrile.
What is the SMILES notation for 4-ethyl-1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carbonyl]piperidine-4-carbonitrile?
The canonical SMILES for 4-ethyl-1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carbonyl]piperidine-4-carbonitrile is CCC1(C#N)CCN(C(=O)c2nnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1.
What is the InChIKey of 4-ethyl-1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carbonyl]piperidine-4-carbonitrile?
The InChIKey is OFHPOUZZASXDRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N8O2/c1-3-18(11-19)6-9-24(10-7-18)16(28)14-12(2)26(23-21-14)17-20-15(27)13-5-4-8-25(13)22-17/h4-5,8H,3,6-7,9-10H2,1-2H3,(H,20,22,27).
What are the key properties of 4-ethyl-1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carbonyl]piperidine-4-carbonitrile?
4-ethyl-1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carbonyl]piperidine-4-carbonitrile has a molecular weight of 380.41 g/mol, XLogP of 1.07, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)triazole-4-carbonyl]piperidine-4-carbonitrile is sourced from PubChem (CID 137049021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).