4-cyclopropyl-5-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one

C17H23FN6O — CID 163343474

IUPAC4-cyclopropyl-5-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCCc1ncnc(N2CCC(c3nn(C)c(=O)n3C3CC3)CC2)c1F
InChIInChI=1S/C17H23FN6O/c1-3-13-14(18)16(20-10-19-13)23-8-6-11(7-9-23)15-21-22(2)17(25)24(15)12-4-5-12/h10-12H,3-9H2,1-2H3
InChIKeyOTSFUEVTJLWIAI-UHFFFAOYSA-N
MW346.41 g/mol
LogP1.79
Rot. Bonds4

About 4-cyclopropyl-5-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one

4-cyclopropyl-5-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one (PubChem CID 163343474) has the molecular formula C17H23FN6O and a molecular weight of 346.41 g/mol. Its IUPAC name is 4-cyclopropyl-5-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-5-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
PubChem CID163343474
Molecular FormulaC17H23FN6O
Molecular Weight346.41 g/mol
Exact Mass346.19
IUPAC Name4-cyclopropyl-5-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
SMILESCCc1ncnc(N2CCC(c3nn(C)c(=O)n3C3CC3)CC2)c1F
InChIInChI=1S/C17H23FN6O/c1-3-13-14(18)16(20-10-19-13)23-8-6-11(7-9-23)15-21-22(2)17(25)24(15)12-4-5-12/h10-12H,3-9H2,1-2H3
InChIKeyOTSFUEVTJLWIAI-UHFFFAOYSA-N
XLogP1.79
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

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CID 121545004
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CID 131903958
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CID 131943666
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CID 131948806
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CID 133418246
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CID 133418472
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CID 133418799
CID 133418799

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-5-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-5-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one (CID 163343474) is 4-cyclopropyl-5-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-5-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-5-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one is CCc1ncnc(N2CCC(c3nn(C)c(=O)n3C3CC3)CC2)c1F.
What is the InChIKey of 4-cyclopropyl-5-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
The InChIKey is OTSFUEVTJLWIAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN6O/c1-3-13-14(18)16(20-10-19-13)23-8-6-11(7-9-23)15-21-22(2)17(25)24(15)12-4-5-12/h10-12H,3-9H2,1-2H3.
What are the key properties of 4-cyclopropyl-5-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one?
4-cyclopropyl-5-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one has a molecular weight of 346.41 g/mol, XLogP of 1.79, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-5-[1-(6-ethyl-5-fluoropyrimidin-4-yl)piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one is sourced from PubChem (CID 163343474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).