[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone

C20H20BrN5O2S — CID 55976623

IUPAC[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3nnn(-c4cccc(Br)c4)c3C)CC2)s1
InChIInChI=1S/C20H20BrN5O2S/c1-13-6-7-17(29-13)19(27)24-8-10-25(11-9-24)20(28)18-14(2)26(23-22-18)16-5-3-4-15(21)12-16/h3-7,12H,8-11H2,1-2H3
InChIKeyNXHOYHVXXIRNQV-UHFFFAOYSA-N
MW474.38 g/mol
LogP3.31
Rot. Bonds3

About [4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone

[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone (PubChem CID 55976623) has the molecular formula C20H20BrN5O2S and a molecular weight of 474.38 g/mol. Its IUPAC name is [4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
PubChem CID55976623
Molecular FormulaC20H20BrN5O2S
Molecular Weight474.38 g/mol
Exact Mass473.05
IUPAC Name[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(C(=O)c3nnn(-c4cccc(Br)c4)c3C)CC2)s1
InChIInChI=1S/C20H20BrN5O2S/c1-13-6-7-17(29-13)19(27)24-8-10-25(11-9-24)20(28)18-14(2)26(23-22-18)16-5-3-4-15(21)12-16/h3-7,12H,8-11H2,1-2H3
InChIKeyNXHOYHVXXIRNQV-UHFFFAOYSA-N
XLogP3.31
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.38
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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]-(3-chlorophenyl)methanone
CID 55870848
1-[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-4-methylpentan-1-one
CID 55922392
1-(3-bromophenyl)-N'-(5-bromothiophene-2-carbonyl)-5-methyltriazole-4-carbohydrazide
CID 55882084
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 55884201
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-bromophenyl)-5-methyltriazol-4-yl]methanone
CID 119410041
1-[4-[1-(3-methoxyphenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]ethanone
CID 39888524
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-(2,2,6-trimethylmorpholin-4-yl)methanone
CID 48690527
1-(3-bromophenyl)-N-tert-butyl-5-methyltriazole-4-carboxamide
CID 47299654
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119649295
1-(3-bromophenyl)-N-(dicyclopropylmethyl)-5-methyltriazole-4-carboxamide
CID 87024267

Frequently Asked Questions

What is the IUPAC name of [4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The IUPAC name of [4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone (CID 55976623) is [4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone.
What is the SMILES notation for [4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The canonical SMILES for [4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone is Cc1ccc(C(=O)N2CCN(C(=O)c3nnn(-c4cccc(Br)c4)c3C)CC2)s1.
What is the InChIKey of [4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
The InChIKey is NXHOYHVXXIRNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN5O2S/c1-13-6-7-17(29-13)19(27)24-8-10-25(11-9-24)20(28)18-14(2)26(23-22-18)16-5-3-4-15(21)12-16/h3-7,12H,8-11H2,1-2H3.
What are the key properties of [4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone?
[4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone has a molecular weight of 474.38 g/mol, XLogP of 3.31, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]piperazin-1-yl]-(5-methylthiophen-2-yl)methanone is sourced from PubChem (CID 55976623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).