4-methyl-3-[2-(4-phenylbutan-2-ylamino)ethyl]-1H-1,2,4-triazol-5-one

C15H22N4O — CID 131944306

IUPAC4-methyl-3-[2-(4-phenylbutan-2-ylamino)ethyl]-1H-1,2,4-triazol-5-one
SMILESCC(CCc1ccccc1)NCCc1n[nH]c(=O)n1C
InChIInChI=1S/C15H22N4O/c1-12(8-9-13-6-4-3-5-7-13)16-11-10-14-17-18-15(20)19(14)2/h3-7,12,16H,8-11H2,1-2H3,(H,18,20)
InChIKeyFHYHBEFBXFTWKK-UHFFFAOYSA-N
MW274.37 g/mol
LogP1.26
Rot. Bonds7

About 4-methyl-3-[2-(4-phenylbutan-2-ylamino)ethyl]-1H-1,2,4-triazol-5-one

4-methyl-3-[2-(4-phenylbutan-2-ylamino)ethyl]-1H-1,2,4-triazol-5-one (PubChem CID 131944306) has the molecular formula C15H22N4O and a molecular weight of 274.37 g/mol. Its IUPAC name is 4-methyl-3-[2-(4-phenylbutan-2-ylamino)ethyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-[2-(4-phenylbutan-2-ylamino)ethyl]-1H-1,2,4-triazol-5-one
PubChem CID131944306
Molecular FormulaC15H22N4O
Molecular Weight274.37 g/mol
Exact Mass274.18
IUPAC Name4-methyl-3-[2-(4-phenylbutan-2-ylamino)ethyl]-1H-1,2,4-triazol-5-one
SMILESCC(CCc1ccccc1)NCCc1n[nH]c(=O)n1C
InChIInChI=1S/C15H22N4O/c1-12(8-9-13-6-4-3-5-7-13)16-11-10-14-17-18-15(20)19(14)2/h3-7,12,16H,8-11H2,1-2H3,(H,18,20)
InChIKeyFHYHBEFBXFTWKK-UHFFFAOYSA-N
XLogP1.26
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.37
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[2-(1-methylimidazol-2-yl)ethyl]-4-phenylbutan-2-amine
CID 61213282
4-methyl-3-[2-(1-piperidin-1-ylpropan-2-ylamino)ethyl]-1H-1,2,4-triazol-5-one
CID 131947646
N-[2-(1-methylpyrazol-3-yl)ethyl]-4-phenylbutan-2-amine
CID 104626268
N-[2-(2-methylpyrazol-3-yl)ethyl]-4-phenylbutan-2-amine
CID 104693843
4-[(1S)-1-phenylethyl]-3-(2-phenylethyl)-1H-1,2,4-triazol-5-one
CID 95211288
4-phenyl-N-(2-pyrrolidin-1-ylethyl)butan-2-amine
CID 43181589
5-methyl-N-(2-phenylethyl)hexan-2-amine
CID 43178595
(2S)-2-[[5-oxo-4-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 41487246
(2R)-N-[2-(4-methoxyphenyl)ethyl]-4-phenylbutan-2-amine
CID 7445911
(2S)-N-[2-(4-methylpyrazol-1-yl)ethyl]-4-phenylbutan-2-amine
CID 95607721
(2S)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 41496433
4,4-diphenyl-N-(4-phenylbutan-2-yl)butan-1-amine
CID 10316304

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-(4-phenylbutan-2-ylamino)ethyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-[2-(4-phenylbutan-2-ylamino)ethyl]-1H-1,2,4-triazol-5-one (CID 131944306) is 4-methyl-3-[2-(4-phenylbutan-2-ylamino)ethyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-[2-(4-phenylbutan-2-ylamino)ethyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-[2-(4-phenylbutan-2-ylamino)ethyl]-1H-1,2,4-triazol-5-one is CC(CCc1ccccc1)NCCc1n[nH]c(=O)n1C.
What is the InChIKey of 4-methyl-3-[2-(4-phenylbutan-2-ylamino)ethyl]-1H-1,2,4-triazol-5-one?
The InChIKey is FHYHBEFBXFTWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O/c1-12(8-9-13-6-4-3-5-7-13)16-11-10-14-17-18-15(20)19(14)2/h3-7,12,16H,8-11H2,1-2H3,(H,18,20).
What are the key properties of 4-methyl-3-[2-(4-phenylbutan-2-ylamino)ethyl]-1H-1,2,4-triazol-5-one?
4-methyl-3-[2-(4-phenylbutan-2-ylamino)ethyl]-1H-1,2,4-triazol-5-one has a molecular weight of 274.37 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-(4-phenylbutan-2-ylamino)ethyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 131944306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).