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

C20H26N4O2 — CID 53192424

IUPAC1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC(c3nc(C4CC4)n[nH]3)CC2)cc1
InChIInChI=1S/C20H26N4O2/c1-26-17-7-2-14(3-8-17)4-9-18(25)24-12-10-16(11-13-24)20-21-19(22-23-20)15-5-6-15/h2-3,7-8,15-16H,4-6,9-13H2,1H3,(H,21,22,23)
InChIKeyIRFNBKABXXDNFD-UHFFFAOYSA-N
MW354.45 g/mol
LogP3.03
Rot. Bonds6

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

1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (PubChem CID 53192424) has the molecular formula C20H26N4O2 and a molecular weight of 354.45 g/mol. Its IUPAC name is 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
PubChem CID53192424
Molecular FormulaC20H26N4O2
Molecular Weight354.45 g/mol
Exact Mass354.21
IUPAC Name1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one
SMILESCOc1ccc(CCC(=O)N2CCC(c3nc(C4CC4)n[nH]3)CC2)cc1
InChIInChI=1S/C20H26N4O2/c1-26-17-7-2-14(3-8-17)4-9-18(25)24-12-10-16(11-13-24)20-21-19(22-23-20)15-5-6-15/h2-3,7-8,15-16H,4-6,9-13H2,1H3,(H,21,22,23)
InChIKeyIRFNBKABXXDNFD-UHFFFAOYSA-N
XLogP3.03
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.45
LogP ≤ 53.03
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)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one (CID 53192424) is 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)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)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is COc1ccc(CCC(=O)N2CCC(c3nc(C4CC4)n[nH]3)CC2)cc1.
What is the InChIKey of 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
The InChIKey is IRFNBKABXXDNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O2/c1-26-17-7-2-14(3-8-17)4-9-18(25)24-12-10-16(11-13-24)20-21-19(22-23-20)15-5-6-15/h2-3,7-8,15-16H,4-6,9-13H2,1H3,(H,21,22,23).
What are the key properties of 1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one?
1-[4-(3-cyclopropyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one has a molecular weight of 354.45 g/mol, XLogP of 3.03, 6 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)piperidin-1-yl]-3-(4-methoxyphenyl)propan-1-one is sourced from PubChem (CID 53192424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).