methyl 1-[5-bromo-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate

C15H16BrN5O3 — CID 91952988

IUPACmethyl 1-[5-bromo-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cnc(-n3cnnc3)c(Br)c2)CC1
InChIInChI=1S/C15H16BrN5O3/c1-24-15(23)10-2-4-20(5-3-10)14(22)11-6-12(16)13(17-7-11)21-8-18-19-9-21/h6-10H,2-5H2,1H3
InChIKeyDPGIRZUZQUPTMK-UHFFFAOYSA-N
MW394.23 g/mol
LogP1.45
Rot. Bonds3

About methyl 1-[5-bromo-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate

methyl 1-[5-bromo-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate (PubChem CID 91952988) has the molecular formula C15H16BrN5O3 and a molecular weight of 394.23 g/mol. Its IUPAC name is methyl 1-[5-bromo-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-bromo-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate
PubChem CID91952988
Molecular FormulaC15H16BrN5O3
Molecular Weight394.23 g/mol
Exact Mass393.04
IUPAC Namemethyl 1-[5-bromo-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)c2cnc(-n3cnnc3)c(Br)c2)CC1
InChIInChI=1S/C15H16BrN5O3/c1-24-15(23)10-2-4-20(5-3-10)14(22)11-6-12(16)13(17-7-11)21-8-18-19-9-21/h6-10H,2-5H2,1H3
InChIKeyDPGIRZUZQUPTMK-UHFFFAOYSA-N
XLogP1.45
TPSA90.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[5-bromo-6-(1,2,4-triazol-4-yl)-3-pyridinyl]-(4-methylpiperidin-1-yl)methanone
CID 91952981
[5-bromo-6-(1,2,4-triazol-4-yl)-3-pyridinyl]-(3-methylpiperidin-1-yl)methanone
CID 91952980
ethyl 1-[5-chloro-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate
CID 91952931
methyl 1-(6-fluoropyridine-3-carbonyl)piperidine-4-carboxylate
CID 63973141
methyl 1-(4-bromo-3-chlorobenzoyl)piperidine-4-carboxylate
CID 80952645
methyl 1-(2-cyanopyridine-4-carbonyl)piperidine-4-carboxylate
CID 112531668
methyl 1-(4-amino-3-methylbenzoyl)piperidine-4-carboxylate
CID 61041768
methyl 1-(1,3-benzothiazole-6-carbonyl)piperidine-4-carboxylate
CID 43404805
methyl 1-[4-(bromomethyl)benzoyl]piperidine-4-carboxylate
CID 102850825
methyl 1-(3,5-dichloro-4-methoxybenzoyl)piperidine-4-carboxylate
CID 51219311
methyl 1-(3-methyl-[1,2]oxazolo[5,4-b]pyridine-5-carbonyl)pyrrolidine-3-carboxylate
CID 112733952
methyl 1-(2,6-dibromo-3,4,5-trimethoxybenzoyl)piperidine-4-carboxylate
CID 108754967

Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-bromo-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[5-bromo-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate (CID 91952988) is methyl 1-[5-bromo-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[5-bromo-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[5-bromo-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)c2cnc(-n3cnnc3)c(Br)c2)CC1.
What is the InChIKey of methyl 1-[5-bromo-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate?
The InChIKey is DPGIRZUZQUPTMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN5O3/c1-24-15(23)10-2-4-20(5-3-10)14(22)11-6-12(16)13(17-7-11)21-8-18-19-9-21/h6-10H,2-5H2,1H3.
What are the key properties of methyl 1-[5-bromo-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate?
methyl 1-[5-bromo-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate has a molecular weight of 394.23 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-bromo-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 91952988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).