3-[[(2R)-oxolan-2-yl]methyl]-1-(1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole

C16H19N7O — CID 29103270

IUPAC3-[[(2R)-oxolan-2-yl]methyl]-1-(1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole
SMILESc1ccc2c(c1)nc1n2CN(C[C@H]2CCCO2)CN1n1cnnc1
InChIInChI=1S/C16H19N7O/c1-2-6-15-14(5-1)19-16-22(15)11-20(8-13-4-3-7-24-13)12-23(16)21-9-17-18-10-21/h1-2,5-6,9-10,13H,3-4,7-8,11-12H2/t13-/m1/s1
InChIKeyFZYPIXAMMNHMHN-CYBMUJFWSA-N
MW325.38 g/mol
LogP1.31
Rot. Bonds3

About 3-[[(2R)-oxolan-2-yl]methyl]-1-(1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole

3-[[(2R)-oxolan-2-yl]methyl]-1-(1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole (PubChem CID 29103270) has the molecular formula C16H19N7O and a molecular weight of 325.38 g/mol. Its IUPAC name is 3-[[(2R)-oxolan-2-yl]methyl]-1-(1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole.

Molecular Properties

Compound Name3-[[(2R)-oxolan-2-yl]methyl]-1-(1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole
PubChem CID29103270
Molecular FormulaC16H19N7O
Molecular Weight325.38 g/mol
Exact Mass325.17
IUPAC Name3-[[(2R)-oxolan-2-yl]methyl]-1-(1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole
SMILESc1ccc2c(c1)nc1n2CN(C[C@H]2CCCO2)CN1n1cnnc1
InChIInChI=1S/C16H19N7O/c1-2-6-15-14(5-1)19-16-22(15)11-20(8-13-4-3-7-24-13)12-23(16)21-9-17-18-10-21/h1-2,5-6,9-10,13H,3-4,7-8,11-12H2/t13-/m1/s1
InChIKeyFZYPIXAMMNHMHN-CYBMUJFWSA-N
XLogP1.31
TPSA64.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1,3-bis[[(2S)-oxolan-2-yl]methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole
CID 97182663
3-benzyl-1-(oxolan-2-ylmethyl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole
CID 4969785
2-[1-(oxolan-2-ylmethyl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-3-yl]ethanol
CID 17190551
3-(3-methylbutyl)-1-[[(2R)-oxolan-2-yl]methyl]-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole
CID 124717215
1-benzyl-8-methoxy-3-(oxolan-2-ylmethyl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole
CID 666255
2-(chloromethyl)-1-(oxolan-2-ylmethyl)benzimidazole
CID 43149486
2-methylsulfonyl-1-(oxolan-2-ylmethyl)benzimidazole
CID 154760702
3-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]propan-1-amine
CID 50877230
2-[1-(oxolan-2-ylmethyl)benzimidazol-2-yl]ethanethioamide
CID 55244932
3-methyl-1-[[(2R)-oxan-2-yl]methyl]quinoxalin-2-one
CID 97196072
N-[(1-ethylbenzimidazol-2-yl)methyl]-1-[(2R)-oxolan-2-yl]methanamine
CID 93418668
2-methyl-1-[3-(oxolan-2-yl)propyl]benzimidazole
CID 79762204

Frequently Asked Questions

What is the IUPAC name of 3-[[(2R)-oxolan-2-yl]methyl]-1-(1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole?
The IUPAC name of 3-[[(2R)-oxolan-2-yl]methyl]-1-(1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole (CID 29103270) is 3-[[(2R)-oxolan-2-yl]methyl]-1-(1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole.
What is the SMILES notation for 3-[[(2R)-oxolan-2-yl]methyl]-1-(1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole?
The canonical SMILES for 3-[[(2R)-oxolan-2-yl]methyl]-1-(1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole is c1ccc2c(c1)nc1n2CN(C[C@H]2CCCO2)CN1n1cnnc1.
What is the InChIKey of 3-[[(2R)-oxolan-2-yl]methyl]-1-(1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole?
The InChIKey is FZYPIXAMMNHMHN-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H19N7O/c1-2-6-15-14(5-1)19-16-22(15)11-20(8-13-4-3-7-24-13)12-23(16)21-9-17-18-10-21/h1-2,5-6,9-10,13H,3-4,7-8,11-12H2/t13-/m1/s1.
What are the key properties of 3-[[(2R)-oxolan-2-yl]methyl]-1-(1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole?
3-[[(2R)-oxolan-2-yl]methyl]-1-(1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole has a molecular weight of 325.38 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-oxolan-2-yl]methyl]-1-(1,2,4-triazol-4-yl)-2,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazole is sourced from PubChem (CID 29103270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).