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

C18H21N5O3 — CID 135971807

IUPAC3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(dimethylamino)-3-pyridinyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N(C)C)nc2)c(O)cc1O
InChIInChI=1S/C18H21N5O3/c1-10(2)12-7-13(15(25)8-14(12)24)17-20-21-18(26)23(17)11-5-6-16(19-9-11)22(3)4/h5-10,24-25H,1-4H3,(H,21,26)
InChIKeyNVMBIWCXTPFOQL-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.22
Rot. Bonds4

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

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(dimethylamino)-3-pyridinyl]-1H-1,2,4-triazol-5-one (PubChem CID 135971807) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(dimethylamino)-3-pyridinyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(dimethylamino)-3-pyridinyl]-1H-1,2,4-triazol-5-one
PubChem CID135971807
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(dimethylamino)-3-pyridinyl]-1H-1,2,4-triazol-5-one
SMILESCC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N(C)C)nc2)c(O)cc1O
InChIInChI=1S/C18H21N5O3/c1-10(2)12-7-13(15(25)8-14(12)24)17-20-21-18(26)23(17)11-5-6-16(19-9-11)22(3)4/h5-10,24-25H,1-4H3,(H,21,26)
InChIKeyNVMBIWCXTPFOQL-UHFFFAOYSA-N
XLogP2.22
TPSA107.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(dimethylamino)-3-pyridinyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(dimethylamino)-3-pyridinyl]-1H-1,2,4-triazol-5-one (CID 135971807) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(dimethylamino)-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-(dimethylamino)-3-pyridinyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(dimethylamino)-3-pyridinyl]-1H-1,2,4-triazol-5-one is CC(C)c1cc(-c2n[nH]c(=O)n2-c2ccc(N(C)C)nc2)c(O)cc1O.
What is the InChIKey of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(dimethylamino)-3-pyridinyl]-1H-1,2,4-triazol-5-one?
The InChIKey is NVMBIWCXTPFOQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-10(2)12-7-13(15(25)8-14(12)24)17-20-21-18(26)23(17)11-5-6-16(19-9-11)22(3)4/h5-10,24-25H,1-4H3,(H,21,26).
What are the key properties of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(dimethylamino)-3-pyridinyl]-1H-1,2,4-triazol-5-one?
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(dimethylamino)-3-pyridinyl]-1H-1,2,4-triazol-5-one has a molecular weight of 355.40 g/mol, XLogP of 2.22, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-[6-(dimethylamino)-3-pyridinyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 135971807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).