1-benzyl-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole

C20H21N7 — CID 17198478

IUPAC1-benzyl-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole
SMILESCc1nnc(C)n1N1CN(Cc2ccccc2)c2nc3ccccc3n2C1
InChIInChI=1S/C20H21N7/c1-15-22-23-16(2)27(15)25-13-24(12-17-8-4-3-5-9-17)20-21-18-10-6-7-11-19(18)26(20)14-25/h3-11H,12-14H2,1-2H3
InChIKeyCGRKOBAUKJDGAS-UHFFFAOYSA-N
MW359.44 g/mol
LogP2.82
Rot. Bonds3

About 1-benzyl-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole

1-benzyl-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole (PubChem CID 17198478) has the molecular formula C20H21N7 and a molecular weight of 359.44 g/mol. Its IUPAC name is 1-benzyl-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole.

Molecular Properties

Compound Name1-benzyl-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole
PubChem CID17198478
Molecular FormulaC20H21N7
Molecular Weight359.44 g/mol
Exact Mass359.19
IUPAC Name1-benzyl-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole
SMILESCc1nnc(C)n1N1CN(Cc2ccccc2)c2nc3ccccc3n2C1
InChIInChI=1S/C20H21N7/c1-15-22-23-16(2)27(15)25-13-24(12-17-8-4-3-5-9-17)20-21-18-10-6-7-11-19(18)26(20)14-25/h3-11H,12-14H2,1-2H3
InChIKeyCGRKOBAUKJDGAS-UHFFFAOYSA-N
XLogP2.82
TPSA55.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.44
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-(3,5-dimethyl-1,2,4-triazol-4-yl)-1-(1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole
CID 17229325
4-[2-(1-benzyl-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-3-yl)ethyl]morpholine
CID 8003412
3-benzyl-1-(oxolan-2-ylmethyl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole
CID 4969785
1-(2-methoxyethyl)-3-[(4-methoxyphenyl)methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole
CID 16765798
(2S)-1-[3-[(3-chlorophenyl)methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-1-yl]propan-2-ol
CID 8003394
4-(3,5-dimethyl-1,2,4-triazol-4-yl)-9-phenyl-2,4,6,8,10,17-hexazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(17),6,11,13,15-pentaene
CID 17190685
1-benzyl-4-ethyl-2-methylimidazole
CID 156528930
2-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)-N-methylethanamine
CID 15142712
N-[3-(1-butyl-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-3-yl)propyl]-N-methylaniline
CID 8003424
1-(1-benzylpiperidin-4-yl)-2-methylbenzimidazole
CID 21193036
1-benzyl-3-methylquinoxalin-2-one
CID 139051924
2-(1,2-dihydroimidazo[1,2-a]benzimidazol-3-yl)ethanol
CID 19876800

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole?
The IUPAC name of 1-benzyl-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole (CID 17198478) is 1-benzyl-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole.
What is the SMILES notation for 1-benzyl-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole?
The canonical SMILES for 1-benzyl-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole is Cc1nnc(C)n1N1CN(Cc2ccccc2)c2nc3ccccc3n2C1.
What is the InChIKey of 1-benzyl-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole?
The InChIKey is CGRKOBAUKJDGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7/c1-15-22-23-16(2)27(15)25-13-24(12-17-8-4-3-5-9-17)20-21-18-10-6-7-11-19(18)26(20)14-25/h3-11H,12-14H2,1-2H3.
What are the key properties of 1-benzyl-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole?
1-benzyl-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole has a molecular weight of 359.44 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3,5-dimethyl-1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole is sourced from PubChem (CID 17198478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).