2-[[5-(4-bromophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

C19H23BrN4OS — CID 134066146

IUPAC2-[[5-(4-bromophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2nnc(-c3ccc(Br)cc3)n2C2CC2)CC1
InChIInChI=1S/C19H23BrN4OS/c1-13-8-10-23(11-9-13)17(25)12-26-19-22-21-18(24(19)16-6-7-16)14-2-4-15(20)5-3-14/h2-5,13,16H,6-12H2,1H3
InChIKeyIYQDRBSEFCQIPR-UHFFFAOYSA-N
MW435.39 g/mol
LogP4.39
Rot. Bonds5

About 2-[[5-(4-bromophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone

2-[[5-(4-bromophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 134066146) has the molecular formula C19H23BrN4OS and a molecular weight of 435.39 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID134066146
Molecular FormulaC19H23BrN4OS
Molecular Weight435.39 g/mol
Exact Mass434.08
IUPAC Name2-[[5-(4-bromophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2nnc(-c3ccc(Br)cc3)n2C2CC2)CC1
InChIInChI=1S/C19H23BrN4OS/c1-13-8-10-23(11-9-13)17(25)12-26-19-22-21-18(24(19)16-6-7-16)14-2-4-15(20)5-3-14/h2-5,13,16H,6-12H2,1H3
InChIKeyIYQDRBSEFCQIPR-UHFFFAOYSA-N
XLogP4.39
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.39
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(4-bromophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone with MolForge

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Related Compounds

2-[(4-cyclopropyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 8916607
2-[[4,5-bis(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 7274745
methyl 1-[2-[(4-cyclopropyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]piperidine-4-carboxylate
CID 8722606
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1147148
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 2685290
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(1R,2R)-2-methylcyclohexyl]acetamide
CID 25422194
2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 134066157
methyl 1-[2-[[4-cyclohexyl-5-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 37141041
2-[[5-(4-bromophenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]-N-[(2S)-3-methylbutan-2-yl]acetamide
CID 2547252
ethyl 4-[2-[[5-(4-tert-butylphenyl)-4-cyclohexyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperazine-1-carboxylate
CID 3483376
2-[(4-cyclohexyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-1-morpholin-4-ylethanone
CID 39921654
2-[[5-(4-tert-butylphenyl)-4-cyclopentyl-1,2,4-triazol-3-yl]sulfanyl]-1-(2-methylmorpholin-4-yl)ethanone
CID 46675067

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-[[5-(4-bromophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone (CID 134066146) is 2-[[5-(4-bromophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-[[5-(4-bromophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)CSc2nnc(-c3ccc(Br)cc3)n2C2CC2)CC1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is IYQDRBSEFCQIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BrN4OS/c1-13-8-10-23(11-9-13)17(25)12-26-19-22-21-18(24(19)16-6-7-16)14-2-4-15(20)5-3-14/h2-5,13,16H,6-12H2,1H3.
What are the key properties of 2-[[5-(4-bromophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone?
2-[[5-(4-bromophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 435.39 g/mol, XLogP of 4.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 134066146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).