[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone

C25H29N5O3 — CID 38043269

IUPAC[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
SMILESCOc1cccc(-n2nnc(C(=O)N3CCN(C(=O)c4ccc(C(C)C)cc4)CC3)c2C)c1
InChIInChI=1S/C25H29N5O3/c1-17(2)19-8-10-20(11-9-19)24(31)28-12-14-29(15-13-28)25(32)23-18(3)30(27-26-23)21-6-5-7-22(16-21)33-4/h5-11,16-17H,12-15H2,1-4H3
InChIKeyUQIRFIAGYHTTLL-UHFFFAOYSA-N
MW447.54 g/mol
LogP3.31
Rot. Bonds5

About [4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone

[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone (PubChem CID 38043269) has the molecular formula C25H29N5O3 and a molecular weight of 447.54 g/mol. Its IUPAC name is [4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone.

Molecular Properties

Compound Name[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
PubChem CID38043269
Molecular FormulaC25H29N5O3
Molecular Weight447.54 g/mol
Exact Mass447.23
IUPAC Name[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
SMILESCOc1cccc(-n2nnc(C(=O)N3CCN(C(=O)c4ccc(C(C)C)cc4)CC3)c2C)c1
InChIInChI=1S/C25H29N5O3/c1-17(2)19-8-10-20(11-9-19)24(31)28-12-14-29(15-13-28)25(32)23-18(3)30(27-26-23)21-6-5-7-22(16-21)33-4/h5-11,16-17H,12-15H2,1-4H3
InChIKeyUQIRFIAGYHTTLL-UHFFFAOYSA-N
XLogP3.31
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]ethanone
CID 39888524
(3-methoxyphenyl)-[4-[5-methyl-1-(3-methylphenyl)triazole-4-carbonyl]piperazin-1-yl]methanone
CID 55885758
[1-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperidin-4-yl]-(4-methylphenyl)methanone
CID 55955832
[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
[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
[5-methyl-1-(3-nitrophenyl)triazol-4-yl]-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]methanone
CID 31768948
(3-hydroxy-6-azaspiro[3.4]octan-6-yl)-[1-(3-methoxyphenyl)-5-methyltriazol-4-yl]methanone
CID 167751344
[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(3-chlorophenyl)methanone
CID 55870848
N'-(3,4-dimethoxybenzoyl)-1-(3-methoxyphenyl)-5-methyltriazole-4-carbohydrazide
CID 55648326
1-(3-methoxyphenyl)-5-methyl-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]triazole-4-carboxamide
CID 35265921

Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone?
The IUPAC name of [4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone (CID 38043269) is [4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone.
What is the SMILES notation for [4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone?
The canonical SMILES for [4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone is COc1cccc(-n2nnc(C(=O)N3CCN(C(=O)c4ccc(C(C)C)cc4)CC3)c2C)c1.
What is the InChIKey of [4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone?
The InChIKey is UQIRFIAGYHTTLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O3/c1-17(2)19-8-10-20(11-9-19)24(31)28-12-14-29(15-13-28)25(32)23-18(3)30(27-26-23)21-6-5-7-22(16-21)33-4/h5-11,16-17H,12-15H2,1-4H3.
What are the key properties of [4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone?
[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone has a molecular weight of 447.54 g/mol, XLogP of 3.31, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone is sourced from PubChem (CID 38043269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).