N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(4-propan-2-ylphenyl)propanamide

C16H22N4O2 — CID 155949549

IUPACN-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(4-propan-2-ylphenyl)propanamide
SMILESCC(C)c1ccc(CCC(=O)NCCc2n[nH]c(=O)[nH]2)cc1
InChIInChI=1S/C16H22N4O2/c1-11(2)13-6-3-12(4-7-13)5-8-15(21)17-10-9-14-18-16(22)20-19-14/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,17,21)(H2,18,19,20,22)
InChIKeyAEAAXJONXCBCMS-UHFFFAOYSA-N
MW302.38 g/mol
LogP1.51
Rot. Bonds7

About N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(4-propan-2-ylphenyl)propanamide

N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(4-propan-2-ylphenyl)propanamide (PubChem CID 155949549) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(4-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound NameN-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(4-propan-2-ylphenyl)propanamide
PubChem CID155949549
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC NameN-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(4-propan-2-ylphenyl)propanamide
SMILESCC(C)c1ccc(CCC(=O)NCCc2n[nH]c(=O)[nH]2)cc1
InChIInChI=1S/C16H22N4O2/c1-11(2)13-6-3-12(4-7-13)5-8-15(21)17-10-9-14-18-16(22)20-19-14/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,17,21)(H2,18,19,20,22)
InChIKeyAEAAXJONXCBCMS-UHFFFAOYSA-N
XLogP1.51
TPSA90.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[2-(ethylamino)ethyl]-3-(4-propan-2-ylphenyl)propanamide
CID 119509353
3-acetamido-N-[2-(4-propan-2-ylphenyl)ethyl]propanamide
CID 47098552
4-hydroxy-N-[2-(4-propan-2-ylphenyl)ethyl]butanamide
CID 94689915
N-methyl-3-(4-propan-2-ylphenyl)propanamide
CID 41455606
(2R)-2-(dimethylamino)-2-(4-methylphenyl)-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]acetamide
CID 136829812
3-[4-(4-propan-2-ylphenyl)butanoylamino]propanoic acid
CID 82224317
N-[2-[3-(4-propan-2-ylphenyl)propanoylamino]ethyl]cyclohexanecarboxamide
CID 55806046
2-fluoro-N-[2-[3-(4-propan-2-ylphenyl)propanoylamino]ethyl]benzamide
CID 55974318
3-amino-N-[3-(4-propan-2-ylphenyl)propyl]propanamide;hydrochloride
CID 119322586
2,2-dimethyl-3-[3-(4-propan-2-ylphenyl)propanoylamino]propanoic acid
CID 119250000
N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-2-(2,2,2-trifluoro-1-phenylethoxy)acetamide
CID 136664838
(2S)-2-(2-chlorophenyl)-2-hydroxy-N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]acetamide
CID 136890763

Frequently Asked Questions

What is the IUPAC name of N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(4-propan-2-ylphenyl)propanamide?
The IUPAC name of N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(4-propan-2-ylphenyl)propanamide (CID 155949549) is N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(4-propan-2-ylphenyl)propanamide.
What is the SMILES notation for N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(4-propan-2-ylphenyl)propanamide?
The canonical SMILES for N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(4-propan-2-ylphenyl)propanamide is CC(C)c1ccc(CCC(=O)NCCc2n[nH]c(=O)[nH]2)cc1.
What is the InChIKey of N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(4-propan-2-ylphenyl)propanamide?
The InChIKey is AEAAXJONXCBCMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-11(2)13-6-3-12(4-7-13)5-8-15(21)17-10-9-14-18-16(22)20-19-14/h3-4,6-7,11H,5,8-10H2,1-2H3,(H,17,21)(H2,18,19,20,22).
What are the key properties of N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(4-propan-2-ylphenyl)propanamide?
N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(4-propan-2-ylphenyl)propanamide has a molecular weight of 302.38 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(5-oxo-1,4-dihydro-1,2,4-triazol-3-yl)ethyl]-3-(4-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 155949549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).