1-[4-[7-(4-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone

C19H22ClN5O2 — CID 92622785

IUPAC1-[4-[7-(4-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nnc3n2CCN(C(=O)c2ccc(Cl)cc2)C3)CC1
InChIInChI=1S/C19H22ClN5O2/c1-13(26)23-8-6-14(7-9-23)18-22-21-17-12-24(10-11-25(17)18)19(27)15-2-4-16(20)5-3-15/h2-5,14H,6-12H2,1H3
InChIKeyDEOJNZXUNYDMCV-UHFFFAOYSA-N
MW387.87 g/mol
LogP2.31
Rot. Bonds2

About 1-[4-[7-(4-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone

1-[4-[7-(4-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone (PubChem CID 92622785) has the molecular formula C19H22ClN5O2 and a molecular weight of 387.87 g/mol. Its IUPAC name is 1-[4-[7-(4-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[7-(4-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone
PubChem CID92622785
Molecular FormulaC19H22ClN5O2
Molecular Weight387.87 g/mol
Exact Mass387.15
IUPAC Name1-[4-[7-(4-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nnc3n2CCN(C(=O)c2ccc(Cl)cc2)C3)CC1
InChIInChI=1S/C19H22ClN5O2/c1-13(26)23-8-6-14(7-9-23)18-22-21-17-12-24(10-11-25(17)18)19(27)15-2-4-16(20)5-3-15/h2-5,14H,6-12H2,1H3
InChIKeyDEOJNZXUNYDMCV-UHFFFAOYSA-N
XLogP2.31
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(6-chloro-3-pyridinyl)-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 134795555
[3-(4-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-(4-methylphenyl)methanone
CID 134787718
1-[3-(1-acetylpiperidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-cyclopentylpropan-1-one
CID 92625406
(4-methoxyphenyl)-(3-piperidin-3-yl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)methanone
CID 134795386
(4-methoxyphenyl)-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)piperidin-1-yl]methanone
CID 92595107
[4-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-yl)piperidin-1-yl]-(4-methyl-3-phenylphenyl)methanone
CID 167858619
3-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazine-7-carbonyl)-5-methyl-1H-pyridin-4-one
CID 154736104
1-[(2R)-2-[7-[(4-chlorophenyl)methyl]-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]pyrrolidin-1-yl]ethanone
CID 92622788
(4-chlorophenyl)-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methanone
CID 59347461
(4-fluoro-3-methylsulfanylphenyl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120822901
1,3-benzodioxol-5-yl-[3-(4-chlorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
CID 134790980
2-carbazol-9-yl-1-(3-cyclopropyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)ethanone
CID 16675009

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(4-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[7-(4-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone (CID 92622785) is 1-[4-[7-(4-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[7-(4-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[7-(4-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2nnc3n2CCN(C(=O)c2ccc(Cl)cc2)C3)CC1.
What is the InChIKey of 1-[4-[7-(4-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone?
The InChIKey is DEOJNZXUNYDMCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O2/c1-13(26)23-8-6-14(7-9-23)18-22-21-17-12-24(10-11-25(17)18)19(27)15-2-4-16(20)5-3-15/h2-5,14H,6-12H2,1H3.
What are the key properties of 1-[4-[7-(4-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone?
1-[4-[7-(4-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone has a molecular weight of 387.87 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(4-chlorobenzoyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 92622785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).