5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-1,3-dihydrobenzimidazol-2-one

C12H14N6O2 — CID 66270727

IUPAC5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(NCc3cn(CCO)nn3)cc2[nH]1
InChIInChI=1S/C12H14N6O2/c19-4-3-18-7-9(16-17-18)6-13-8-1-2-10-11(5-8)15-12(20)14-10/h1-2,5,7,13,19H,3-4,6H2,(H2,14,15,20)
InChIKeyCVCDDSQXEDRSMC-UHFFFAOYSA-N
MW274.28 g/mol
LogP0.05
Rot. Bonds5

About 5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-1,3-dihydrobenzimidazol-2-one

5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 66270727) has the molecular formula C12H14N6O2 and a molecular weight of 274.28 g/mol. Its IUPAC name is 5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-1,3-dihydrobenzimidazol-2-one
PubChem CID66270727
Molecular FormulaC12H14N6O2
Molecular Weight274.28 g/mol
Exact Mass274.12
IUPAC Name5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(NCc3cn(CCO)nn3)cc2[nH]1
InChIInChI=1S/C12H14N6O2/c19-4-3-18-7-9(16-17-18)6-13-8-1-2-10-11(5-8)15-12(20)14-10/h1-2,5,7,13,19H,3-4,6H2,(H2,14,15,20)
InChIKeyCVCDDSQXEDRSMC-UHFFFAOYSA-N
XLogP0.05
TPSA111.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 50.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_A(5)', 'substructure': 'N/A'}

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Related Compounds

5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]isoindole-1,3-dione
CID 66270351
2-[4-[(4-fluoroanilino)methyl]triazol-1-yl]ethanol
CID 66268072
5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-2-methylphenol
CID 107701075
2-fluoro-5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]benzamide
CID 66268282
2-[4-[(3-methylanilino)methyl]triazol-1-yl]ethanol
CID 66270531
2-[4-[(3,5-difluoroanilino)methyl]triazol-1-yl]ethanol
CID 66269403
2-[4-[[4-fluoro-3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol
CID 66270955
4-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]benzonitrile
CID 66268640
2-[4-[[4-chloro-3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol
CID 66269599
2-[4-[[3-(trifluoromethyl)anilino]methyl]triazol-1-yl]ethanol
CID 66269771
2-[4-[[4-[(dimethylamino)methyl]anilino]methyl]triazol-1-yl]ethanol
CID 66270190
N-ethyl-3-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]benzamide
CID 66269230

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-1,3-dihydrobenzimidazol-2-one (CID 66270727) is 5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(NCc3cn(CCO)nn3)cc2[nH]1.
What is the InChIKey of 5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is CVCDDSQXEDRSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N6O2/c19-4-3-18-7-9(16-17-18)6-13-8-1-2-10-11(5-8)15-12(20)14-10/h1-2,5,7,13,19H,3-4,6H2,(H2,14,15,20).
What are the key properties of 5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-1,3-dihydrobenzimidazol-2-one?
5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 274.28 g/mol, XLogP of 0.05, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(2-hydroxyethyl)triazol-4-yl]methylamino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 66270727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).