5-[1-[(3-methyltriazol-4-yl)methylamino]ethyl]-1,3-dihydrobenzimidazol-2-one

C13H16N6O — CID 115682676

IUPAC5-[1-[(3-methyltriazol-4-yl)methylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCC(NCc1cnnn1C)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C13H16N6O/c1-8(14-6-10-7-15-18-19(10)2)9-3-4-11-12(5-9)17-13(20)16-11/h3-5,7-8,14H,6H2,1-2H3,(H2,16,17,20)
InChIKeyXBPRYVUZPMBCKD-UHFFFAOYSA-N
MW272.31 g/mol
LogP0.84
Rot. Bonds4

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

5-[1-[(3-methyltriazol-4-yl)methylamino]ethyl]-1,3-dihydrobenzimidazol-2-one (PubChem CID 115682676) has the molecular formula C13H16N6O and a molecular weight of 272.31 g/mol. Its IUPAC name is 5-[1-[(3-methyltriazol-4-yl)methylamino]ethyl]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[1-[(3-methyltriazol-4-yl)methylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
PubChem CID115682676
Molecular FormulaC13H16N6O
Molecular Weight272.31 g/mol
Exact Mass272.14
IUPAC Name5-[1-[(3-methyltriazol-4-yl)methylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
SMILESCC(NCc1cnnn1C)c1ccc2[nH]c(=O)[nH]c2c1
InChIInChI=1S/C13H16N6O/c1-8(14-6-10-7-15-18-19(10)2)9-3-4-11-12(5-9)17-13(20)16-11/h3-5,7-8,14H,6H2,1-2H3,(H2,16,17,20)
InChIKeyXBPRYVUZPMBCKD-UHFFFAOYSA-N
XLogP0.84
TPSA91.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.31
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-[1-[(5-methyl-2-pyridinyl)methylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 80711965
1-(3-fluorophenyl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine
CID 115682035
5-[1-(pentan-3-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43204325
5-[1-[(1-ethylpyrrol-3-yl)methylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 66416326
5-[1-(3-aminopropylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 60888561
5-[1-(1,2,4-oxadiazol-3-ylmethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 106392827
5-[(1S)-1-[(2-methoxyphenyl)methylamino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 95938822
5-[1-(4-methylpentan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43371810
1-(furan-2-yl)-N-[(3-methyltriazol-4-yl)methyl]ethanamine
CID 115682172
5-[1-(propan-2-ylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43200626
5-[1-(cyclopentylmethylamino)ethyl]-1,3-dihydrobenzimidazol-2-one
CID 43370774
5-[1-[(5-hydroxy-4-methylpentyl)amino]ethyl]-1,3-dihydrobenzimidazol-2-one
CID 103911495

Frequently Asked Questions

What is the IUPAC name of 5-[1-[(3-methyltriazol-4-yl)methylamino]ethyl]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[1-[(3-methyltriazol-4-yl)methylamino]ethyl]-1,3-dihydrobenzimidazol-2-one (CID 115682676) is 5-[1-[(3-methyltriazol-4-yl)methylamino]ethyl]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[1-[(3-methyltriazol-4-yl)methylamino]ethyl]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[1-[(3-methyltriazol-4-yl)methylamino]ethyl]-1,3-dihydrobenzimidazol-2-one is CC(NCc1cnnn1C)c1ccc2[nH]c(=O)[nH]c2c1.
What is the InChIKey of 5-[1-[(3-methyltriazol-4-yl)methylamino]ethyl]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is XBPRYVUZPMBCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N6O/c1-8(14-6-10-7-15-18-19(10)2)9-3-4-11-12(5-9)17-13(20)16-11/h3-5,7-8,14H,6H2,1-2H3,(H2,16,17,20).
What are the key properties of 5-[1-[(3-methyltriazol-4-yl)methylamino]ethyl]-1,3-dihydrobenzimidazol-2-one?
5-[1-[(3-methyltriazol-4-yl)methylamino]ethyl]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 272.31 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[(3-methyltriazol-4-yl)methylamino]ethyl]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 115682676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).