1-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]ethanone

C17H21N5O3 — CID 39888524

IUPAC1-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]ethanone
SMILESCOc1cccc(-n2nnc(C(=O)N3CCN(C(C)=O)CC3)c2C)c1
InChIInChI=1S/C17H21N5O3/c1-12-16(17(24)21-9-7-20(8-10-21)13(2)23)18-19-22(12)14-5-4-6-15(11-14)25-3/h4-6,11H,7-10H2,1-3H3
InChIKeyYHEYVRIKPYQHCE-UHFFFAOYSA-N
MW343.39 g/mol
LogP0.89
Rot. Bonds3

About 1-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]ethanone

1-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]ethanone (PubChem CID 39888524) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]ethanone
PubChem CID39888524
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name1-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]ethanone
SMILESCOc1cccc(-n2nnc(C(=O)N3CCN(C(C)=O)CC3)c2C)c1
InChIInChI=1S/C17H21N5O3/c1-12-16(17(24)21-9-7-20(8-10-21)13(2)23)18-19-22(12)14-5-4-6-15(11-14)25-3/h4-6,11H,7-10H2,1-3H3
InChIKeyYHEYVRIKPYQHCE-UHFFFAOYSA-N
XLogP0.89
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3-methoxyphenyl)-[4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]methanone
CID 55885758
[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 38043269
[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 32568987
2-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-N-propylacetamide
CID 55669128
[1-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperidin-4-yl]-(4-methylphenyl)methanone
CID 55955832
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]piperazin-1-yl]-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 55719105
(2-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 167898988
(3-hydroxy-6-azaspiro[3.4]octan-6-yl)-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 167751344
[1-(4-methoxyphenyl)-5-methyltriazol-4-yl]-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]methanone
CID 112820953
1-[2-methyl-4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]ethanone
CID 167977732
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 55871321
N'-(3,4-dimethoxybenzoyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carbohydrazide
CID 55648326

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]ethanone (CID 39888524) is 1-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]ethanone is COc1cccc(-n2nnc(C(=O)N3CCN(C(C)=O)CC3)c2C)c1.
What is the InChIKey of 1-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]ethanone?
The InChIKey is YHEYVRIKPYQHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-12-16(17(24)21-9-7-20(8-10-21)13(2)23)18-19-22(12)14-5-4-6-15(11-14)25-3/h4-6,11H,7-10H2,1-3H3.
What are the key properties of 1-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]ethanone?
1-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]ethanone has a molecular weight of 343.39 g/mol, XLogP of 0.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 39888524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).