4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one

C22H27N7O3 — CID 121115652

IUPAC4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCOCCn1nc(C2CCCN(C(=O)c3cnn(-c4ccccc4)n3)C2)n(C2CC2)c1=O
InChIInChI=1S/C22H27N7O3/c1-32-13-12-27-22(31)28(17-9-10-17)20(25-27)16-6-5-11-26(15-16)21(30)19-14-23-29(24-19)18-7-3-2-4-8-18/h2-4,7-8,14,16-17H,5-6,9-13,15H2,1H3
InChIKeyDPMAGAQQXVDGPZ-UHFFFAOYSA-N
MW437.50 g/mol
LogP1.63
Rot. Bonds7

About 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one

4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one (PubChem CID 121115652) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one.

Molecular Properties

Compound Name4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
PubChem CID121115652
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Name4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one
SMILESCOCCn1nc(C2CCCN(C(=O)c3cnn(-c4ccccc4)n3)C2)n(C2CC2)c1=O
InChIInChI=1S/C22H27N7O3/c1-32-13-12-27-22(31)28(17-9-10-17)20(25-27)16-6-5-11-26(15-16)21(30)19-14-23-29(24-19)18-7-3-2-4-8-18/h2-4,7-8,14,16-17H,5-6,9-13,15H2,1H3
InChIKeyDPMAGAQQXVDGPZ-UHFFFAOYSA-N
XLogP1.63
TPSA100.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The IUPAC name of 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one (CID 121115652) is 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one.
What is the SMILES notation for 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The canonical SMILES for 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one is COCCn1nc(C2CCCN(C(=O)c3cnn(-c4ccccc4)n3)C2)n(C2CC2)c1=O.
What is the InChIKey of 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
The InChIKey is DPMAGAQQXVDGPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-32-13-12-27-22(31)28(17-9-10-17)20(25-27)16-6-5-11-26(15-16)21(30)19-14-23-29(24-19)18-7-3-2-4-8-18/h2-4,7-8,14,16-17H,5-6,9-13,15H2,1H3.
What are the key properties of 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one?
4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one has a molecular weight of 437.50 g/mol, XLogP of 1.63, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-2-(2-methoxyethyl)-5-[1-(2-phenyltriazole-4-carbonyl)piperidin-3-yl]-1,2,4-triazol-3-one is sourced from PubChem (CID 121115652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).