2-[4-(4-cyclobutylpiperazine-1-carbonyl)-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

C18H22N8O2 — CID 137049847

IUPAC2-[4-(4-cyclobutylpiperazine-1-carbonyl)-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(C3CCC3)CC2)nnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C18H22N8O2/c1-12-15(17(28)24-10-8-23(9-11-24)13-4-2-5-13)20-22-26(12)18-19-16(27)14-6-3-7-25(14)21-18/h3,6-7,13H,2,4-5,8-11H2,1H3,(H,19,21,27)
InChIKeyUFSRKUIWDYUDNV-UHFFFAOYSA-N
MW382.43 g/mol
LogP0.22
Rot. Bonds3

About 2-[4-(4-cyclobutylpiperazine-1-carbonyl)-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one

2-[4-(4-cyclobutylpiperazine-1-carbonyl)-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (PubChem CID 137049847) has the molecular formula C18H22N8O2 and a molecular weight of 382.43 g/mol. Its IUPAC name is 2-[4-(4-cyclobutylpiperazine-1-carbonyl)-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.

Molecular Properties

Compound Name2-[4-(4-cyclobutylpiperazine-1-carbonyl)-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
PubChem CID137049847
Molecular FormulaC18H22N8O2
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Name2-[4-(4-cyclobutylpiperazine-1-carbonyl)-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
SMILESCc1c(C(=O)N2CCN(C3CCC3)CC2)nnn1-c1nn2cccc2c(=O)[nH]1
InChIInChI=1S/C18H22N8O2/c1-12-15(17(28)24-10-8-23(9-11-24)13-4-2-5-13)20-22-26(12)18-19-16(27)14-6-3-7-25(14)21-18/h3,6-7,13H,2,4-5,8-11H2,1H3,(H,19,21,27)
InChIKeyUFSRKUIWDYUDNV-UHFFFAOYSA-N
XLogP0.22
TPSA104.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 50.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

bis(2-[4-(6-cyclopropyl-3,6-diazabicyclo[3.1.1]heptane-3-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one);2-[4-[4-(3,3-difluorocyclobutyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one;bis(2-[4-[4-(2,2-difluorocyclobutyl)piperazine-1-carbonyl]-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one)
CID 159770641
2-[4-[4-(4,4-difluoropiperidin-1-yl)piperidine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049455
2-[4-[4-(2,2-difluorocyclopentyl)piperazine-1-carbonyl]-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049839
2-[5-methyl-4-(4-methylsulfonylpiperidine-1-carbonyl)pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137128020
2-[5-methyl-4-[4-(oxolan-2-ylmethyl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049812
2-[5-methyl-4-[4-(1,1,1-trifluorobutan-2-ylidene)piperidine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049521
2-[4-(4,4-difluoropiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137128223
2-[4-(4,4-difluoroazepane-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049511
2-[5-methyl-4-[4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049713
2-[4-(3-fluoro-4-methylpiperidine-1-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049641
2-[4-(5-hydroxy-5-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carbonyl)-5-methylpyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049336
2-[5-methyl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazine-1-carbonyl]pyrazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one
CID 137049527

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-cyclobutylpiperazine-1-carbonyl)-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The IUPAC name of 2-[4-(4-cyclobutylpiperazine-1-carbonyl)-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one (CID 137049847) is 2-[4-(4-cyclobutylpiperazine-1-carbonyl)-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one.
What is the SMILES notation for 2-[4-(4-cyclobutylpiperazine-1-carbonyl)-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The canonical SMILES for 2-[4-(4-cyclobutylpiperazine-1-carbonyl)-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is Cc1c(C(=O)N2CCN(C3CCC3)CC2)nnn1-c1nn2cccc2c(=O)[nH]1.
What is the InChIKey of 2-[4-(4-cyclobutylpiperazine-1-carbonyl)-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
The InChIKey is UFSRKUIWDYUDNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N8O2/c1-12-15(17(28)24-10-8-23(9-11-24)13-4-2-5-13)20-22-26(12)18-19-16(27)14-6-3-7-25(14)21-18/h3,6-7,13H,2,4-5,8-11H2,1H3,(H,19,21,27).
What are the key properties of 2-[4-(4-cyclobutylpiperazine-1-carbonyl)-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one?
2-[4-(4-cyclobutylpiperazine-1-carbonyl)-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one has a molecular weight of 382.43 g/mol, XLogP of 0.22, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-cyclobutylpiperazine-1-carbonyl)-5-methyltriazol-1-yl]-3H-pyrrolo[2,1-f][1,2,4]triazin-4-one is sourced from PubChem (CID 137049847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).