(5-bromothiophen-3-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

C13H15BrN4OS — CID 127476732

IUPAC(5-bromothiophen-3-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCc1nc(C2CCCN(C(=O)c3csc(Br)c3)C2)n[nH]1
InChIInChI=1S/C13H15BrN4OS/c1-8-15-12(17-16-8)9-3-2-4-18(6-9)13(19)10-5-11(14)20-7-10/h5,7,9H,2-4,6H2,1H3,(H,15,16,17)
InChIKeyBKZOVCRLNVACCM-UHFFFAOYSA-N
MW355.26 g/mol
LogP2.96
Rot. Bonds2

About (5-bromothiophen-3-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone

(5-bromothiophen-3-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (PubChem CID 127476732) has the molecular formula C13H15BrN4OS and a molecular weight of 355.26 g/mol. Its IUPAC name is (5-bromothiophen-3-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name(5-bromothiophen-3-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
PubChem CID127476732
Molecular FormulaC13H15BrN4OS
Molecular Weight355.26 g/mol
Exact Mass354.01
IUPAC Name(5-bromothiophen-3-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
SMILESCc1nc(C2CCCN(C(=O)c3csc(Br)c3)C2)n[nH]1
InChIInChI=1S/C13H15BrN4OS/c1-8-15-12(17-16-8)9-3-2-4-18(6-9)13(19)10-5-11(14)20-7-10/h5,7,9H,2-4,6H2,1H3,(H,15,16,17)
InChIKeyBKZOVCRLNVACCM-UHFFFAOYSA-N
XLogP2.96
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.26
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(4-propan-2-yl-1,3-thiazol-2-yl)methanone
CID 99927369
(2-hydroxyphenyl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 71917923
2-methyl-6-[4-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]pyridazin-3-one
CID 125446950
3,4-dihydro-1H-isochromen-6-yl-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 166244317
(3-hydroxy-4-methylphenyl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]methanone
CID 128740804
[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]-(3-naphthalen-2-yl-1H-pyrazol-5-yl)methanone
CID 154842099
[2-(dimethylamino)phenyl]-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 86284052
6-[3-[(3R)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]phenyl]-1H-pyrazin-2-one
CID 125437684
(3S)-N-(1,3-benzothiazol-5-yl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 125131303
methyl 1-(5-bromothiophene-3-carbonyl)piperidine-3-carboxylate
CID 78919235
(6-fluoro-1H-benzimidazol-2-yl)-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 99932216
(5-bromothiophen-3-yl)-(3-propoxypiperidin-1-yl)methanone
CID 61171322

Frequently Asked Questions

What is the IUPAC name of (5-bromothiophen-3-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The IUPAC name of (5-bromothiophen-3-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone (CID 127476732) is (5-bromothiophen-3-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone.
What is the SMILES notation for (5-bromothiophen-3-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The canonical SMILES for (5-bromothiophen-3-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is Cc1nc(C2CCCN(C(=O)c3csc(Br)c3)C2)n[nH]1.
What is the InChIKey of (5-bromothiophen-3-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
The InChIKey is BKZOVCRLNVACCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4OS/c1-8-15-12(17-16-8)9-3-2-4-18(6-9)13(19)10-5-11(14)20-7-10/h5,7,9H,2-4,6H2,1H3,(H,15,16,17).
What are the key properties of (5-bromothiophen-3-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone?
(5-bromothiophen-3-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone has a molecular weight of 355.26 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromothiophen-3-yl)-[3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone is sourced from PubChem (CID 127476732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).