1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one

C18H26N6O — CID 72930455

IUPAC1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(c2nnc(Cn3ccnc3)n2C2CC2)CC1
InChIInChI=1S/C18H26N6O/c1-2-3-17(25)23-9-6-14(7-10-23)18-21-20-16(24(18)15-4-5-15)12-22-11-8-19-13-22/h8,11,13-15H,2-7,9-10,12H2,1H3
InChIKeyQKYNDQPIHAAASA-UHFFFAOYSA-N
MW342.45 g/mol
LogP2.36
Rot. Bonds6

About 1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one

1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one (PubChem CID 72930455) has the molecular formula C18H26N6O and a molecular weight of 342.45 g/mol. Its IUPAC name is 1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
PubChem CID72930455
Molecular FormulaC18H26N6O
Molecular Weight342.45 g/mol
Exact Mass342.22
IUPAC Name1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one
SMILESCCCC(=O)N1CCC(c2nnc(Cn3ccnc3)n2C2CC2)CC1
InChIInChI=1S/C18H26N6O/c1-2-3-17(25)23-9-6-14(7-10-23)18-21-20-16(24(18)15-4-5-15)12-22-11-8-19-13-22/h8,11,13-15H,2-7,9-10,12H2,1H3
InChIKeyQKYNDQPIHAAASA-UHFFFAOYSA-N
XLogP2.36
TPSA68.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.45
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
The IUPAC name of 1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one (CID 72930455) is 1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for 1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
The canonical SMILES for 1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one is CCCC(=O)N1CCC(c2nnc(Cn3ccnc3)n2C2CC2)CC1.
What is the InChIKey of 1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
The InChIKey is QKYNDQPIHAAASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O/c1-2-3-17(25)23-9-6-14(7-10-23)18-21-20-16(24(18)15-4-5-15)12-22-11-8-19-13-22/h8,11,13-15H,2-7,9-10,12H2,1H3.
What are the key properties of 1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one?
1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one has a molecular weight of 342.45 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-cyclopropyl-5-(imidazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 72930455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).