3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-1H-1,2,4-triazol-5-one

C21H28N6O3 — CID 135971825

IUPAC3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N(C)CCN(C)C)nc2)c(O)cc1O
InChIInChI=1S/C21H28N6O3/c1-13(2)15-10-16(18(29)11-17(15)28)20-23-24-21(30)27(20)14-6-7-19(22-12-14)26(5)9-8-25(3)4/h6-7,10-13,28-29H,8-9H2,1-5H3,(H,24,30)
InChIKeyGQRUWCVYJRBSLS-UHFFFAOYSA-N
MW412.49 g/mol
LogP2.15
Rot. Bonds7

About 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-1H-1,2,4-triazol-5-one

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-1H-1,2,4-triazol-5-one (PubChem CID 135971825) has the molecular formula C21H28N6O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-1H-1,2,4-triazol-5-one
PubChem CID135971825
Molecular FormulaC21H28N6O3
Molecular Weight412.49 g/mol
Exact Mass412.22
IUPAC Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N(C)CCN(C)C)nc2)c(O)cc1O
InChIInChI=1S/C21H28N6O3/c1-13(2)15-10-16(18(29)11-17(15)28)20-23-24-21(30)27(20)14-6-7-19(22-12-14)26(5)9-8-25(3)4/h6-7,10-13,28-29H,8-9H2,1-5H3,(H,24,30)
InChIKeyGQRUWCVYJRBSLS-UHFFFAOYSA-N
XLogP2.15
TPSA110.51 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

Ganetespib
CID 135564985
2-methyl-4-[(E)-[(3-nitro-2-pyridinyl)hydrazinylidene]methyl]benzene-1,3-diol
CID 135443097
5-hydroxy-4-(5-hydroxy-4-(6-morpholinopyridin-3-yl)-4H-1,2,4-triazol-3-yl)-2-isopropylphenyl dihydrogen phosphate
CID 135903102
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
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-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

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 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) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-1H-1,2,4-triazol-5-one is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N(C)CCN(C)C)nc2)c(O)cc1O.
What is the InChIKey of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-1H-1,2,4-triazol-5-one?
The InChIKey is GQRUWCVYJRBSLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3/c1-13(2)15-10-16(18(29)11-17(15)28)20-23-24-21(30)27(20)14-6-7-19(22-12-14)26(5)9-8-25(3)4/h6-7,10-13,28-29H,8-9H2,1-5H3,(H,24,30).
What are the key properties of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-1H-1,2,4-triazol-5-one?
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-1H-1,2,4-triazol-5-one has a molecular weight of 412.49 g/mol, XLogP of 2.15, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-[2-(dimethylamino)ethyl-methylamino]-3-pyridinyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135971825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).