1-[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-4-methylpentan-1-one

C20H26BrN5O2 — CID 55922392

IUPAC1-[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-4-methylpentan-1-one
SMILESCc1c(C(=O)N2CCN(C(=O)CCC(C)C)CC2)nnn1-c1cccc(Br)c1
InChIInChI=1S/C20H26BrN5O2/c1-14(2)7-8-18(27)24-9-11-25(12-10-24)20(28)19-15(3)26(23-22-19)17-6-4-5-16(21)13-17/h4-6,13-14H,7-12H2,1-3H3
InChIKeyUHUTZROIVAPRRM-UHFFFAOYSA-N
MW448.37 g/mol
LogP3.06
Rot. Bonds5

About 1-[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-4-methylpentan-1-one

1-[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-4-methylpentan-1-one (PubChem CID 55922392) has the molecular formula C20H26BrN5O2 and a molecular weight of 448.37 g/mol. Its IUPAC name is 1-[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-4-methylpentan-1-one.

Molecular Properties

Compound Name1-[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-4-methylpentan-1-one
PubChem CID55922392
Molecular FormulaC20H26BrN5O2
Molecular Weight448.37 g/mol
Exact Mass447.13
IUPAC Name1-[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-4-methylpentan-1-one
SMILESCc1c(C(=O)N2CCN(C(=O)CCC(C)C)CC2)nnn1-c1cccc(Br)c1
InChIInChI=1S/C20H26BrN5O2/c1-14(2)7-8-18(27)24-9-11-25(12-10-24)20(28)19-15(3)26(23-22-19)17-6-4-5-16(21)13-17/h4-6,13-14H,7-12H2,1-3H3
InChIKeyUHUTZROIVAPRRM-UHFFFAOYSA-N
XLogP3.06
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.37
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 55871321
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119560541
[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 55976623
[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(3-chlorophenyl)methanone
CID 55870848
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-bromophenyl)-5-methyltriazol-4-yl]methanone
CID 119410041
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 55884201
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 48690527
1-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]ethanone
CID 39888524
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119649295
1-(3-bromophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-methyltriazole-4-carboxamide
CID 55874451
[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(4-propan-2-ylphenyl)methanone
CID 38043269
1-(3-bromophenyl)-N-(dicyclopropylmethyl)-5-methyltriazole-4-carboxamide
CID 87024267

Frequently Asked Questions

What is the IUPAC name of 1-[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-4-methylpentan-1-one?
The IUPAC name of 1-[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-4-methylpentan-1-one (CID 55922392) is 1-[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-4-methylpentan-1-one.
What is the SMILES notation for 1-[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-4-methylpentan-1-one?
The canonical SMILES for 1-[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-4-methylpentan-1-one is Cc1c(C(=O)N2CCN(C(=O)CCC(C)C)CC2)nnn1-c1cccc(Br)c1.
What is the InChIKey of 1-[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-4-methylpentan-1-one?
The InChIKey is UHUTZROIVAPRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26BrN5O2/c1-14(2)7-8-18(27)24-9-11-25(12-10-24)20(28)19-15(3)26(23-22-19)17-6-4-5-16(21)13-17/h4-6,13-14H,7-12H2,1-3H3.
What are the key properties of 1-[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-4-methylpentan-1-one?
1-[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-4-methylpentan-1-one has a molecular weight of 448.37 g/mol, XLogP of 3.06, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-4-methylpentan-1-one is sourced from PubChem (CID 55922392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).