5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]-1,3-dihydrobenzimidazol-2-one

C20H19FN6O — CID 166210818

IUPAC5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(N(Cc3cccc(F)c3)Cc3nc(C4CC4)n[nH]3)cc2[nH]1
InChIInChI=1S/C20H19FN6O/c21-14-3-1-2-12(8-14)10-27(11-18-24-19(26-25-18)13-4-5-13)15-6-7-16-17(9-15)23-20(28)22-16/h1-3,6-9,13H,4-5,10-11H2,(H2,22,23,28)(H,24,25,26)
InChIKeyMVXOPTOBRKIYLG-UHFFFAOYSA-N
MW378.41 g/mol
LogP3.20
Rot. Bonds6

About 5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]-1,3-dihydrobenzimidazol-2-one

5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]-1,3-dihydrobenzimidazol-2-one (PubChem CID 166210818) has the molecular formula C20H19FN6O and a molecular weight of 378.41 g/mol. Its IUPAC name is 5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]-1,3-dihydrobenzimidazol-2-one.

Molecular Properties

Compound Name5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]-1,3-dihydrobenzimidazol-2-one
PubChem CID166210818
Molecular FormulaC20H19FN6O
Molecular Weight378.41 g/mol
Exact Mass378.16
IUPAC Name5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]-1,3-dihydrobenzimidazol-2-one
SMILESO=c1[nH]c2ccc(N(Cc3cccc(F)c3)Cc3nc(C4CC4)n[nH]3)cc2[nH]1
InChIInChI=1S/C20H19FN6O/c21-14-3-1-2-12(8-14)10-27(11-18-24-19(26-25-18)13-4-5-13)15-6-7-16-17(9-15)23-20(28)22-16/h1-3,6-9,13H,4-5,10-11H2,(H2,22,23,28)(H,24,25,26)
InChIKeyMVXOPTOBRKIYLG-UHFFFAOYSA-N
XLogP3.20
TPSA93.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]-1,3-dihydrobenzimidazol-2-one?
The IUPAC name of 5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]-1,3-dihydrobenzimidazol-2-one (CID 166210818) is 5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]-1,3-dihydrobenzimidazol-2-one.
What is the SMILES notation for 5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]-1,3-dihydrobenzimidazol-2-one?
The canonical SMILES for 5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]-1,3-dihydrobenzimidazol-2-one is O=c1[nH]c2ccc(N(Cc3cccc(F)c3)Cc3nc(C4CC4)n[nH]3)cc2[nH]1.
What is the InChIKey of 5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]-1,3-dihydrobenzimidazol-2-one?
The InChIKey is MVXOPTOBRKIYLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN6O/c21-14-3-1-2-12(8-14)10-27(11-18-24-19(26-25-18)13-4-5-13)15-6-7-16-17(9-15)23-20(28)22-16/h1-3,6-9,13H,4-5,10-11H2,(H2,22,23,28)(H,24,25,26).
What are the key properties of 5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]-1,3-dihydrobenzimidazol-2-one?
5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]-1,3-dihydrobenzimidazol-2-one has a molecular weight of 378.41 g/mol, XLogP of 3.20, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyclopropyl-1H-1,2,4-triazol-5-yl)methyl-[(3-fluorophenyl)methyl]amino]-1,3-dihydrobenzimidazol-2-one is sourced from PubChem (CID 166210818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).