3-methyl-3-phenyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one;hydrochloride

C21H30ClN5O — CID 120824205

IUPAC3-methyl-3-phenyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCC(C)(CC(=O)N1CCC(c2nnc3n2CCNC3)CC1)c1ccccc1.Cl
InChIInChI=1S/C21H29N5O.ClH/c1-21(2,17-6-4-3-5-7-17)14-19(27)25-11-8-16(9-12-25)20-24-23-18-15-22-10-13-26(18)20;/h3-7,16,22H,8-15H2,1-2H3;1H
InChIKeyYMMMZZNIINLZSH-UHFFFAOYSA-N
MW403.96 g/mol
LogP2.88
Rot. Bonds4

About 3-methyl-3-phenyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one;hydrochloride

3-methyl-3-phenyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one;hydrochloride (PubChem CID 120824205) has the molecular formula C21H30ClN5O and a molecular weight of 403.96 g/mol. Its IUPAC name is 3-methyl-3-phenyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name3-methyl-3-phenyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one;hydrochloride
PubChem CID120824205
Molecular FormulaC21H30ClN5O
Molecular Weight403.96 g/mol
Exact Mass403.21
IUPAC Name3-methyl-3-phenyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one;hydrochloride
SMILESCC(C)(CC(=O)N1CCC(c2nnc3n2CCNC3)CC1)c1ccccc1.Cl
InChIInChI=1S/C21H29N5O.ClH/c1-21(2,17-6-4-3-5-7-17)14-19(27)25-11-8-16(9-12-25)20-24-23-18-15-22-10-13-26(18)20;/h3-7,16,22H,8-15H2,1-2H3;1H
InChIKeyYMMMZZNIINLZSH-UHFFFAOYSA-N
XLogP2.88
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.96
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-3-phenyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one
CID 120824206
3,3-dimethyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one
CID 120823255
2-(3-fluorophenyl)-2-methyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride
CID 120823460
3,4,4-trimethyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]pentan-1-one
CID 120822962
1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-[4-(trifluoromethyl)phenyl]ethanone
CID 120823397
2-(2-ethylphenoxy)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride
CID 120823204
2-phenylmethoxy-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]propan-1-one;hydrochloride
CID 120823693
[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-[3-(trifluoromethyl)phenyl]methanone;hydrochloride
CID 120823741
2-(5-methylthiophen-2-yl)-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]ethanone;hydrochloride
CID 120833417
1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]-2-(2,4,6-trimethylphenyl)ethanone;hydrochloride
CID 120824133
1-(4-methylphenyl)-4-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butane-1,4-dione
CID 120823732
(4-phenyl-1H-pyrrol-3-yl)-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]methanone;hydrochloride
CID 120833356

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-phenyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of 3-methyl-3-phenyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one;hydrochloride (CID 120824205) is 3-methyl-3-phenyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for 3-methyl-3-phenyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for 3-methyl-3-phenyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one;hydrochloride is CC(C)(CC(=O)N1CCC(c2nnc3n2CCNC3)CC1)c1ccccc1.Cl.
What is the InChIKey of 3-methyl-3-phenyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one;hydrochloride?
The InChIKey is YMMMZZNIINLZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O.ClH/c1-21(2,17-6-4-3-5-7-17)14-19(27)25-11-8-16(9-12-25)20-24-23-18-15-22-10-13-26(18)20;/h3-7,16,22H,8-15H2,1-2H3;1H.
What are the key properties of 3-methyl-3-phenyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one;hydrochloride?
3-methyl-3-phenyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one;hydrochloride has a molecular weight of 403.96 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-phenyl-1-[4-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazin-3-yl)piperidin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 120824205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).