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

C21H28N4O2 — CID 91920135

IUPAC1-[4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC(Cc3nc(C4CC4)n[nH]3)CC2)cc1
InChIInChI=1S/C21H28N4O2/c1-27-18-7-2-15(3-8-18)4-9-20(26)25-12-10-16(11-13-25)14-19-22-21(24-23-19)17-5-6-17/h2-3,7-8,16-17H,4-6,9-14H2,1H3,(H,22,23,24)
InChIKeyZOSKGMJYDRCAQI-UHFFFAOYSA-N
MW368.48 g/mol
LogP3.10
Rot. Bonds7

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

1-[4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 91920135) has the molecular formula C21H28N4O2 and a molecular weight of 368.48 g/mol. Its IUPAC name is 1-[4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID91920135
Molecular FormulaC21H28N4O2
Molecular Weight368.48 g/mol
Exact Mass368.22
IUPAC Name1-[4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC(Cc3nc(C4CC4)n[nH]3)CC2)cc1
InChIInChI=1S/C21H28N4O2/c1-27-18-7-2-15(3-8-18)4-9-20(26)25-12-10-16(11-13-25)14-19-22-21(24-23-19)17-5-6-17/h2-3,7-8,16-17H,4-6,9-14H2,1H3,(H,22,23,24)
InChIKeyZOSKGMJYDRCAQI-UHFFFAOYSA-N
XLogP3.10
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.48
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (CID 91920135) is 1-[4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCC(Cc3nc(C4CC4)n[nH]3)CC2)cc1.
What is the InChIKey of 1-[4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is ZOSKGMJYDRCAQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2/c1-27-18-7-2-15(3-8-18)4-9-20(26)25-12-10-16(11-13-25)14-19-22-21(24-23-19)17-5-6-17/h2-3,7-8,16-17H,4-6,9-14H2,1H3,(H,22,23,24).
What are the key properties of 1-[4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
1-[4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 368.48 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl]piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 91920135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).