2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

C15H17BrN4OS — CID 1147148

IUPAC2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C15H17BrN4OS/c1-19-14(11-4-6-12(16)7-5-11)17-18-15(19)22-10-13(21)20-8-2-3-9-20/h4-7H,2-3,8-10H2,1H3
InChIKeyDORHYEJMUHZCOE-UHFFFAOYSA-N
MW381.30 g/mol
LogP2.96
Rot. Bonds4

About 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone

2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (PubChem CID 1147148) has the molecular formula C15H17BrN4OS and a molecular weight of 381.30 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
PubChem CID1147148
Molecular FormulaC15H17BrN4OS
Molecular Weight381.30 g/mol
Exact Mass380.03
IUPAC Name2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
SMILESCn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(Br)cc1
InChIInChI=1S/C15H17BrN4OS/c1-19-14(11-4-6-12(16)7-5-11)17-18-15(19)22-10-13(21)20-8-2-3-9-20/h4-7H,2-3,8-10H2,1H3
InChIKeyDORHYEJMUHZCOE-UHFFFAOYSA-N
XLogP2.96
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone with MolForge

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Related Compounds

1-(azepan-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9262099
1-(4-acetylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17450663
2-[[5-(4-bromophenyl)-4-(2-phenylethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 2482787
2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7421158
1-(4-benzylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16518805
1-[(3S)-3-methylpiperidin-1-yl]-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 1155017
1-(4-benzhydrylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2979546
2-[[5-(4-bromophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 134066146
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 2685290
2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-[(3S)-3-methylpiperidin-1-yl]ethanone
CID 7555816
methyl 1-[2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]piperidine-4-carboxylate
CID 7870096
2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 39921658

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The IUPAC name of 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone (CID 1147148) is 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The canonical SMILES for 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is Cn1c(SCC(=O)N2CCCC2)nnc1-c1ccc(Br)cc1.
What is the InChIKey of 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
The InChIKey is DORHYEJMUHZCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4OS/c1-19-14(11-4-6-12(16)7-5-11)17-18-15(19)22-10-13(21)20-8-2-3-9-20/h4-7H,2-3,8-10H2,1H3.
What are the key properties of 2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone?
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone has a molecular weight of 381.30 g/mol, XLogP of 2.96, 4 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-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 1147148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).