2-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid

C20H26N4O4 — CID 120548589

IUPAC2-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
SMILESCc1nc(C(=O)NC(C(=O)O)C2CCCOC2)nn1-c1ccccc1C(C)C
InChIInChI=1S/C20H26N4O4/c1-12(2)15-8-4-5-9-16(15)24-13(3)21-18(23-24)19(25)22-17(20(26)27)14-7-6-10-28-11-14/h4-5,8-9,12,14,17H,6-7,10-11H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyHEIYUYDGXPOXIY-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.31
Rot. Bonds6

About 2-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid

2-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120548589) has the molecular formula C20H26N4O4 and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
PubChem CID120548589
Molecular FormulaC20H26N4O4
Molecular Weight386.45 g/mol
Exact Mass386.20
IUPAC Name2-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
SMILESCc1nc(C(=O)NC(C(=O)O)C2CCCOC2)nn1-c1ccccc1C(C)C
InChIInChI=1S/C20H26N4O4/c1-12(2)15-8-4-5-9-16(15)24-13(3)21-18(23-24)19(25)22-17(20(26)27)14-7-6-10-28-11-14/h4-5,8-9,12,14,17H,6-7,10-11H2,1-3H3,(H,22,25)(H,26,27)
InChIKeyHEIYUYDGXPOXIY-UHFFFAOYSA-N
XLogP2.31
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid with MolForge

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Related Compounds

2-[[1-(3-fluorophenyl)-5-propan-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547998
2-[[1-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547493
2-[(7-methyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]-2-(oxan-3-yl)acetic acid
CID 120548477
2-[[1-(3,5-dimethylphenyl)-5-methylpyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120548037
2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120549071
2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547871
N-[(1S)-1-cyclopropylethyl]-N,5-dimethyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide
CID 94821507
2-[(3-methylsulfanylimidazo[1,5-a]pyridine-1-carbonyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547625
2-[cyclopropyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid
CID 119194888
2-(oxan-3-yl)-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]acetic acid
CID 120548981
(2R)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129467866
2-[(2,5-dimethyl-1,3-thiazole-4-carbonyl)amino]-2-(oxan-3-yl)acetic acid
CID 120548251

Frequently Asked Questions

What is the IUPAC name of 2-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid (CID 120548589) is 2-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid is Cc1nc(C(=O)NC(C(=O)O)C2CCCOC2)nn1-c1ccccc1C(C)C.
What is the InChIKey of 2-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is HEIYUYDGXPOXIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O4/c1-12(2)15-8-4-5-9-16(15)24-13(3)21-18(23-24)19(25)22-17(20(26)27)14-7-6-10-28-11-14/h4-5,8-9,12,14,17H,6-7,10-11H2,1-3H3,(H,22,25)(H,26,27).
What are the key properties of 2-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
2-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 386.45 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120548589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).