3-[1-[4-(bromomethylidene)piperidine-1-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

C14H20BrN5O2 — CID 167755293

IUPAC3-[1-[4-(bromomethylidene)piperidine-1-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C(N1CCC(=CBr)CC1)N1CCCC(c2n[nH]c(=O)[nH]2)C1
InChIInChI=1S/C14H20BrN5O2/c15-8-10-3-6-19(7-4-10)14(22)20-5-1-2-11(9-20)12-16-13(21)18-17-12/h8,11H,1-7,9H2,(H2,16,17,18,21)
InChIKeyQLPUFZXRULYTTH-UHFFFAOYSA-N
MW370.25 g/mol
LogP1.77
Rot. Bonds1

About 3-[1-[4-(bromomethylidene)piperidine-1-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one

3-[1-[4-(bromomethylidene)piperidine-1-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (PubChem CID 167755293) has the molecular formula C14H20BrN5O2 and a molecular weight of 370.25 g/mol. Its IUPAC name is 3-[1-[4-(bromomethylidene)piperidine-1-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-[4-(bromomethylidene)piperidine-1-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
PubChem CID167755293
Molecular FormulaC14H20BrN5O2
Molecular Weight370.25 g/mol
Exact Mass369.08
IUPAC Name3-[1-[4-(bromomethylidene)piperidine-1-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
SMILESO=C(N1CCC(=CBr)CC1)N1CCCC(c2n[nH]c(=O)[nH]2)C1
InChIInChI=1S/C14H20BrN5O2/c15-8-10-3-6-19(7-4-10)14(22)20-5-1-2-11(9-20)12-16-13(21)18-17-12/h8,11H,1-7,9H2,(H2,16,17,18,21)
InChIKeyQLPUFZXRULYTTH-UHFFFAOYSA-N
XLogP1.77
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[1-[4-(bromomethylidene)piperidine-1-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one with MolForge

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Related Compounds

N,N-dimethyl-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 136543163
N-(6-cyclopropylpyridazin-3-yl)-3-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)piperidine-1-carboxamide
CID 136554466
3-[1-[3-(oxan-2-yl)propanoyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137182018
3-[1-(pyrazolo[1,5-a]pyridine-6-carbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 166278119
3-[(3R)-1-(4-propan-2-yl-1,3-thiazole-5-carbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137242439
3-[1-(1,3-dioxolane-2-carbonyl)piperidin-4-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 154851376
3-[1-([1,2,4]triazolo[4,3-a]pyridine-6-carbonyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137182026
3-[(3R)-1-(3-chloro-5-methoxybenzoyl)piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 137210454
3-[1-[5-(3,5-dichlorophenyl)thiophene-2-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 136541152
2-[(3R)-1-(cyclopropanecarbonyl)piperidin-3-yl]-5,6,7,8-tetrahydro-1H-imidazo[4,5-c]azepin-4-one
CID 97196503
3-[1-[(2,6-dimethyl-3-pyridinyl)methyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one
CID 167797148
2-[(3S)-1-(cyclopentanecarbonyl)piperidin-3-yl]-6-(cyclopropanecarbonyl)-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 136774685

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(bromomethylidene)piperidine-1-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-[4-(bromomethylidene)piperidine-1-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one (CID 167755293) is 3-[1-[4-(bromomethylidene)piperidine-1-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-[4-(bromomethylidene)piperidine-1-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-[4-(bromomethylidene)piperidine-1-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is O=C(N1CCC(=CBr)CC1)N1CCCC(c2n[nH]c(=O)[nH]2)C1.
What is the InChIKey of 3-[1-[4-(bromomethylidene)piperidine-1-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
The InChIKey is QLPUFZXRULYTTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN5O2/c15-8-10-3-6-19(7-4-10)14(22)20-5-1-2-11(9-20)12-16-13(21)18-17-12/h8,11H,1-7,9H2,(H2,16,17,18,21).
What are the key properties of 3-[1-[4-(bromomethylidene)piperidine-1-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one?
3-[1-[4-(bromomethylidene)piperidine-1-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one has a molecular weight of 370.25 g/mol, XLogP of 1.77, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(bromomethylidene)piperidine-1-carbonyl]piperidin-3-yl]-1,4-dihydro-1,2,4-triazol-5-one is sourced from PubChem (CID 167755293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).