3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde

C20H24N6O4 — CID 174550717

IUPAC3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde
SMILESCC(C)c1cc(C2=NNC(C=O)N2c2cnc(N3CCOCC3)nc2)c(O)cc1O
InChIInChI=1S/C20H24N6O4/c1-12(2)14-7-15(17(29)8-16(14)28)19-24-23-18(11-27)26(19)13-9-21-20(22-10-13)25-3-5-30-6-4-25/h7-12,18,23,28-29H,3-6H2,1-2H3
InChIKeySULBZPDVFKSALH-UHFFFAOYSA-N
MW412.45 g/mol
LogP1.14
Rot. Bonds5

About 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde

3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde (PubChem CID 174550717) has the molecular formula C20H24N6O4 and a molecular weight of 412.45 g/mol. Its IUPAC name is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde.

Molecular Properties

Compound Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde
PubChem CID174550717
Molecular FormulaC20H24N6O4
Molecular Weight412.45 g/mol
Exact Mass412.19
IUPAC Name3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde
SMILESCC(C)c1cc(C2=NNC(C=O)N2c2cnc(N3CCOCC3)nc2)c(O)cc1O
InChIInChI=1S/C20H24N6O4/c1-12(2)14-7-15(17(29)8-16(14)28)19-24-23-18(11-27)26(19)13-9-21-20(22-10-13)25-3-5-30-6-4-25/h7-12,18,23,28-29H,3-6H2,1-2H3
InChIKeySULBZPDVFKSALH-UHFFFAOYSA-N
XLogP1.14
TPSA123.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde?
The IUPAC name of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde (CID 174550717) is 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde.
What is the SMILES notation for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde?
The canonical SMILES for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde is CC(C)c1cc(C2=NNC(C=O)N2c2cnc(N3CCOCC3)nc2)c(O)cc1O.
What is the InChIKey of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde?
The InChIKey is SULBZPDVFKSALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N6O4/c1-12(2)14-7-15(17(29)8-16(14)28)19-24-23-18(11-27)26(19)13-9-21-20(22-10-13)25-3-5-30-6-4-25/h7-12,18,23,28-29H,3-6H2,1-2H3.
What are the key properties of 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde?
3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde has a molecular weight of 412.45 g/mol, XLogP of 1.14, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dihydroxy-5-propan-2-ylphenyl)-4-(2-morpholin-4-ylpyrimidin-5-yl)-1,5-dihydro-1,2,4-triazole-5-carbaldehyde is sourced from PubChem (CID 174550717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).