4-ethyl-3-[(3R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one

C18H21N7O2 — CID 95193570

IUPAC4-ethyl-3-[(3R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESCCn1c([C@@H]2CCCN(C(=O)c3cccc(-n4cnnc4)c3)C2)n[nH]c1=O
InChIInChI=1S/C18H21N7O2/c1-2-25-16(21-22-18(25)27)14-6-4-8-23(10-14)17(26)13-5-3-7-15(9-13)24-11-19-20-12-24/h3,5,7,9,11-12,14H,2,4,6,8,10H2,1H3,(H,22,27)/t14-/m1/s1
InChIKeyBARICFNBNMGVLV-CQSZACIVSA-N
MW367.41 g/mol
LogP1.19
Rot. Bonds4

About 4-ethyl-3-[(3R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one

4-ethyl-3-[(3R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one (PubChem CID 95193570) has the molecular formula C18H21N7O2 and a molecular weight of 367.41 g/mol. Its IUPAC name is 4-ethyl-3-[(3R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-ethyl-3-[(3R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one
PubChem CID95193570
Molecular FormulaC18H21N7O2
Molecular Weight367.41 g/mol
Exact Mass367.18
IUPAC Name4-ethyl-3-[(3R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one
SMILESCCn1c([C@@H]2CCCN(C(=O)c3cccc(-n4cnnc4)c3)C2)n[nH]c1=O
InChIInChI=1S/C18H21N7O2/c1-2-25-16(21-22-18(25)27)14-6-4-8-23(10-14)17(26)13-5-3-7-15(9-13)24-11-19-20-12-24/h3,5,7,9,11-12,14H,2,4,6,8,10H2,1H3,(H,22,27)/t14-/m1/s1
InChIKeyBARICFNBNMGVLV-CQSZACIVSA-N
XLogP1.19
TPSA101.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.41
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-[3-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3-methylquinazolin-4-one
CID 56702148
[(3S)-3-[1-(2-hydroxyethyl)pyrazol-3-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 126426841
[(3R)-3-(1H-pyrazol-5-yl)pyrrolidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 124969122
3-[(3R)-1-(1,5-dimethylindazole-3-carbonyl)piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 95200078
[(3R)-3-(1,3-thiazol-2-yl)piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 125006902
4-ethyl-3-[(3R)-1-[6-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-2-carbonyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one
CID 95219910
4-ethyl-3-[1-[3-(5-methyl-1,2,4-oxadiazol-3-yl)benzoyl]piperidin-4-yl]-1H-1,2,4-triazol-5-one
CID 56717870
3-[(3S)-1-[3-(1,3-benzodioxol-5-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 95228814
3-[(3R)-1-[3-(1H-benzimidazol-2-yl)propanoyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 95218585
3-[(3S)-1-[3-(1,5-dimethylpyrazol-4-yl)-1H-pyrazole-5-carbonyl]piperidin-3-yl]-4-ethyl-1H-1,2,4-triazol-5-one
CID 95205468
[2-(morpholin-4-ylmethyl)-1,4-oxazepan-4-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 72871043
[(3R)-3-[6-(3-methoxyphenoxy)pyrazin-2-yl]piperidin-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 129455824

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(3R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-ethyl-3-[(3R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one (CID 95193570) is 4-ethyl-3-[(3R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-ethyl-3-[(3R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-ethyl-3-[(3R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one is CCn1c([C@@H]2CCCN(C(=O)c3cccc(-n4cnnc4)c3)C2)n[nH]c1=O.
What is the InChIKey of 4-ethyl-3-[(3R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one?
The InChIKey is BARICFNBNMGVLV-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21N7O2/c1-2-25-16(21-22-18(25)27)14-6-4-8-23(10-14)17(26)13-5-3-7-15(9-13)24-11-19-20-12-24/h3,5,7,9,11-12,14H,2,4,6,8,10H2,1H3,(H,22,27)/t14-/m1/s1.
What are the key properties of 4-ethyl-3-[(3R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one?
4-ethyl-3-[(3R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one has a molecular weight of 367.41 g/mol, XLogP of 1.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[(3R)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-yl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 95193570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).