1-[(2-chlorophenyl)-phenylmethyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

C23H22ClN3O3 — CID 67471622

IUPAC1-[(2-chlorophenyl)-phenylmethyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCC(C)N1CN(C(c2ccccc2)c2ccccc2Cl)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C23H22ClN3O3/c1-15(2)25-14-27(26-13-12-19(28)22(29)21(26)23(25)30)20(16-8-4-3-5-9-16)17-10-6-7-11-18(17)24/h3-13,15,20,29H,14H2,1-2H3
InChIKeyVZOGOCZWJIVHSZ-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.76
Rot. Bonds4

About 1-[(2-chlorophenyl)-phenylmethyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione

1-[(2-chlorophenyl)-phenylmethyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (PubChem CID 67471622) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)-phenylmethyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.

Molecular Properties

Compound Name1-[(2-chlorophenyl)-phenylmethyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
PubChem CID67471622
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Name1-[(2-chlorophenyl)-phenylmethyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
SMILESCC(C)N1CN(C(c2ccccc2)c2ccccc2Cl)n2ccc(=O)c(O)c2C1=O
InChIInChI=1S/C23H22ClN3O3/c1-15(2)25-14-27(26-13-12-19(28)22(29)21(26)23(25)30)20(16-8-4-3-5-9-16)17-10-6-7-11-18(17)24/h3-13,15,20,29H,14H2,1-2H3
InChIKeyVZOGOCZWJIVHSZ-UHFFFAOYSA-N
XLogP3.76
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-2-(7-chloro-2-tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,9,11,13-heptaenyl)-11-hydroxy-5-oxa-1,2,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-9,12-dione
CID 166630088
1-[bis(3-chlorophenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 54736412
1-benzhydryl-5-hydroxy-3-methyl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 58067162
5-hydroxy-1-[(3-methylphenyl)-phenylmethyl]-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 67471537
1-benzhydryl-5-hydroxy-3-(2-methoxyethyl)-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 67471579
1-[bis(4-methylphenyl)methyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 67471641
1-(10,11-dihydro-5H-dibenzo[a,d][7]annulen-5-yl)-5-hydroxy-3-isopropyl-2,3-dihydro-1H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 67471668
5-hydroxy-1-[(2-methylphenyl)-phenylmethyl]-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 67471676
Cap-dependent endonuclease-IN-26
CID 68096717
1-[(4-chlorophenyl)-phenylmethyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 68096935
1-[(3-chlorophenyl)-phenylmethyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione
CID 68097074
US10202379, Reference Example 240
CID 70368667

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)-phenylmethyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The IUPAC name of 1-[(2-chlorophenyl)-phenylmethyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione (CID 67471622) is 1-[(2-chlorophenyl)-phenylmethyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione.
What is the SMILES notation for 1-[(2-chlorophenyl)-phenylmethyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The canonical SMILES for 1-[(2-chlorophenyl)-phenylmethyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is CC(C)N1CN(C(c2ccccc2)c2ccccc2Cl)n2ccc(=O)c(O)c2C1=O.
What is the InChIKey of 1-[(2-chlorophenyl)-phenylmethyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
The InChIKey is VZOGOCZWJIVHSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-15(2)25-14-27(26-13-12-19(28)22(29)21(26)23(25)30)20(16-8-4-3-5-9-16)17-10-6-7-11-18(17)24/h3-13,15,20,29H,14H2,1-2H3.
What are the key properties of 1-[(2-chlorophenyl)-phenylmethyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione?
1-[(2-chlorophenyl)-phenylmethyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione has a molecular weight of 423.90 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)-phenylmethyl]-5-hydroxy-3-propan-2-yl-2H-pyrido[2,1-f][1,2,4]triazine-4,6-dione is sourced from PubChem (CID 67471622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).