3-[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepane-1-carbonyl]-1H-pyridin-2-one

C22H25N5O2 — CID 138387315

IUPAC3-[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepane-1-carbonyl]-1H-pyridin-2-one
SMILESCCn1nc(-c2ccccc2)nc1C1CCCN(C(=O)c2ccc[nH]c2=O)CC1
InChIInChI=1S/C22H25N5O2/c1-2-27-20(24-19(25-27)16-8-4-3-5-9-16)17-10-7-14-26(15-12-17)22(29)18-11-6-13-23-21(18)28/h3-6,8-9,11,13,17H,2,7,10,12,14-15H2,1H3,(H,23,28)
InChIKeyRRPAXVOONXODIG-UHFFFAOYSA-N
MW391.48 g/mol
LogP3.06
Rot. Bonds4

About 3-[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepane-1-carbonyl]-1H-pyridin-2-one

3-[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepane-1-carbonyl]-1H-pyridin-2-one (PubChem CID 138387315) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 3-[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepane-1-carbonyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepane-1-carbonyl]-1H-pyridin-2-one
PubChem CID138387315
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name3-[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepane-1-carbonyl]-1H-pyridin-2-one
SMILESCCn1nc(-c2ccccc2)nc1C1CCCN(C(=O)c2ccc[nH]c2=O)CC1
InChIInChI=1S/C22H25N5O2/c1-2-27-20(24-19(25-27)16-8-4-3-5-9-16)17-10-7-14-26(15-12-17)22(29)18-11-6-13-23-21(18)28/h3-6,8-9,11,13,17H,2,7,10,12,14-15H2,1H3,(H,23,28)
InChIKeyRRPAXVOONXODIG-UHFFFAOYSA-N
XLogP3.06
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepane-1-carbonyl]-1H-pyridin-2-one with MolForge

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Related Compounds

3-[(3S)-3-(1-butylimidazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 97284614
2-[5-[(3S)-1-(2-oxo-1H-pyridine-3-carbonyl)piperidin-3-yl]pyrazol-1-yl]acetic acid
CID 126448346
3-[4-(ethylaminomethyl)piperidine-1-carbonyl]-1H-pyridin-2-one
CID 80551458
5-[[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepan-1-yl]methyl]pyrimidin-2-amine
CID 138381746
N-cyclobutyl-N-[1-(2-oxo-1H-pyridine-3-carbonyl)azepan-4-yl]methanesulfonamide
CID 128992384
6-cyclopropyl-2-[[1-(2-oxo-1H-pyridine-3-carbonyl)piperidin-4-yl]methyl]pyridazin-3-one
CID 126865168
3-[(3S)-3-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 97190806
3-[3-[4-(4-methylphenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl]-1H-pyridin-2-one
CID 56756479
3-[4-(2-methyl-2-phenylpropanoyl)piperazine-1-carbonyl]-1H-pyridin-2-one
CID 38454222
3-(4-phenylpiperazine-1-carbonyl)-1H-pyridin-2-one
CID 25333485
methyl (3S)-1-(2-oxo-1H-pyridine-3-carbonyl)piperidine-3-carboxylate
CID 78919707
3-[4-(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-6-methyl-5-phenyl-1H-pyridin-2-one
CID 167769575

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepane-1-carbonyl]-1H-pyridin-2-one?
The IUPAC name of 3-[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepane-1-carbonyl]-1H-pyridin-2-one (CID 138387315) is 3-[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepane-1-carbonyl]-1H-pyridin-2-one.
What is the SMILES notation for 3-[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepane-1-carbonyl]-1H-pyridin-2-one?
The canonical SMILES for 3-[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepane-1-carbonyl]-1H-pyridin-2-one is CCn1nc(-c2ccccc2)nc1C1CCCN(C(=O)c2ccc[nH]c2=O)CC1.
What is the InChIKey of 3-[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepane-1-carbonyl]-1H-pyridin-2-one?
The InChIKey is RRPAXVOONXODIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-2-27-20(24-19(25-27)16-8-4-3-5-9-16)17-10-7-14-26(15-12-17)22(29)18-11-6-13-23-21(18)28/h3-6,8-9,11,13,17H,2,7,10,12,14-15H2,1H3,(H,23,28).
What are the key properties of 3-[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepane-1-carbonyl]-1H-pyridin-2-one?
3-[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepane-1-carbonyl]-1H-pyridin-2-one has a molecular weight of 391.48 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-ethyl-5-phenyl-1,2,4-triazol-3-yl)azepane-1-carbonyl]-1H-pyridin-2-one is sourced from PubChem (CID 138387315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).