5-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

C22H30N4O3 — CID 91914738

IUPAC5-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCOc1ccc(C2(C(=O)N3CCCC(c4nn(C)c(=O)n4C(C)C)C3)CC2)cc1
InChIInChI=1S/C22H30N4O3/c1-15(2)26-19(23-24(3)21(26)28)16-6-5-13-25(14-16)20(27)22(11-12-22)17-7-9-18(29-4)10-8-17/h7-10,15-16H,5-6,11-14H2,1-4H3
InChIKeyFHXYYEYFAQFZRW-UHFFFAOYSA-N
MW398.51 g/mol
LogP2.61
Rot. Bonds5

About 5-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one

5-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (PubChem CID 91914738) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is 5-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name5-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
PubChem CID91914738
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name5-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one
SMILESCOc1ccc(C2(C(=O)N3CCCC(c4nn(C)c(=O)n4C(C)C)C3)CC2)cc1
InChIInChI=1S/C22H30N4O3/c1-15(2)26-19(23-24(3)21(26)28)16-6-5-13-25(14-16)20(27)22(11-12-22)17-7-9-18(29-4)10-8-17/h7-10,15-16H,5-6,11-14H2,1-4H3
InChIKeyFHXYYEYFAQFZRW-UHFFFAOYSA-N
XLogP2.61
TPSA69.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The IUPAC name of 5-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one (CID 91914738) is 5-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one.
What is the SMILES notation for 5-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The canonical SMILES for 5-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is COc1ccc(C2(C(=O)N3CCCC(c4nn(C)c(=O)n4C(C)C)C3)CC2)cc1.
What is the InChIKey of 5-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
The InChIKey is FHXYYEYFAQFZRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-15(2)26-19(23-24(3)21(26)28)16-6-5-13-25(14-16)20(27)22(11-12-22)17-7-9-18(29-4)10-8-17/h7-10,15-16H,5-6,11-14H2,1-4H3.
What are the key properties of 5-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one?
5-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one has a molecular weight of 398.51 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-(4-methoxyphenyl)cyclopropanecarbonyl]piperidin-3-yl]-2-methyl-4-propan-2-yl-1,2,4-triazol-3-one is sourced from PubChem (CID 91914738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).