2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]acetic acid

C19H21N5O5 — CID 135971800

IUPAC2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]acetic acid
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N(C)CC(=O)O)nc2)c(O)cc1O
InChIInChI=1S/C19H21N5O5/c1-10(2)12-6-13(15(26)7-14(12)25)18-21-22-19(29)24(18)11-4-5-16(20-8-11)23(3)9-17(27)28/h4-8,10,25-26H,9H2,1-3H3,(H,22,29)(H,27,28)
InChIKeyZCNWXYQFLFZIOD-UHFFFAOYSA-N
MW399.41 g/mol
LogP1.68
Rot. Bonds6

About 2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]acetic acid

2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]acetic acid (PubChem CID 135971800) has the molecular formula C19H21N5O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is 2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]acetic acid
PubChem CID135971800
Molecular FormulaC19H21N5O5
Molecular Weight399.41 g/mol
Exact Mass399.15
IUPAC Name2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]acetic acid
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N(C)CC(=O)O)nc2)c(O)cc1O
InChIInChI=1S/C19H21N5O5/c1-10(2)12-6-13(15(26)7-14(12)25)18-21-22-19(29)24(18)11-4-5-16(20-8-11)23(3)9-17(27)28/h4-8,10,25-26H,9H2,1-3H3,(H,22,29)(H,27,28)
InChIKeyZCNWXYQFLFZIOD-UHFFFAOYSA-N
XLogP1.68
TPSA144.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 51.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

5-hydroxy-4-(5-hydroxy-4-(6-morpholinopyridin-3-yl)-4H-1,2,4-triazol-3-yl)-2-isopropylphenyl dihydrogen phosphate
CID 135903102
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(dimethylamino)-3-pyridinyl]-1H-1,2,4-triazol-5-one
CID 135971807
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-1H-1,2,4-triazol-5-one
CID 135971823
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-1H-1,2,4-triazol-5-one
CID 135971825
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(2-morpholin-4-ylethoxy)-3-pyridinyl]-1H-1,2,4-triazol-5-one
CID 135971847
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(6-morpholin-4-yl-3-pyridinyl)-1H-1,2,4-triazol-5-one
CID 135971852
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-methoxyethyl(methyl)amino]-1-oxidopyridin-1-ium-3-yl]-1H-1,2,4-triazol-5-one
CID 135971854
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-methoxyethyl(methyl)amino]-3-pyridinyl]-1H-1,2,4-triazol-5-one
CID 135971864
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2,2-dimethoxyethyl(methyl)amino]-3-pyridinyl]-1H-1,2,4-triazol-5-one
CID 135971865
N-[(E)-(2,4-dihydroxyphenyl)methylideneamino]-4-pyridin-2-ylpiperazine-1-carboxamide
CID 162655296
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-pyridin-3-yl-N-(2,2,2-trifluoroethyl)-1,2,4-triazole-3-carboxamide
CID 136123076
5-(2,4-dihydroxy-5-propan-2-ylphenyl)-N-(2-fluoroethyl)-4-pyridin-3-yl-1,2,4-triazole-3-carboxamide
CID 136606651

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]acetic acid?
The IUPAC name of 2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]acetic acid (CID 135971800) is 2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]acetic acid?
The canonical SMILES for 2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]acetic acid is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N(C)CC(=O)O)nc2)c(O)cc1O.
What is the InChIKey of 2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]acetic acid?
The InChIKey is ZCNWXYQFLFZIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5/c1-10(2)12-6-13(15(26)7-14(12)25)18-21-22-19(29)24(18)11-4-5-16(20-8-11)23(3)9-17(27)28/h4-8,10,25-26H,9H2,1-3H3,(H,22,29)(H,27,28).
What are the key properties of 2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]acetic acid?
2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]acetic acid has a molecular weight of 399.41 g/mol, XLogP of 1.68, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]-2-pyridinyl]-methylamino]acetic acid is sourced from PubChem (CID 135971800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).