4-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]butan-2-one

C18H17N5O — CID 5272013

IUPAC4-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]butan-2-one
SMILESCC(=O)CCn1c(Cn2nnc3ccccc32)nc2ccccc21
InChIInChI=1S/C18H17N5O/c1-13(24)10-11-22-16-8-4-2-6-14(16)19-18(22)12-23-17-9-5-3-7-15(17)20-21-23/h2-9H,10-12H2,1H3
InChIKeySIDWJMKFSMHTHV-UHFFFAOYSA-N
MW319.37 g/mol
LogP2.81
Rot. Bonds5

About 4-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]butan-2-one

4-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]butan-2-one (PubChem CID 5272013) has the molecular formula C18H17N5O and a molecular weight of 319.37 g/mol. Its IUPAC name is 4-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]butan-2-one.

Molecular Properties

Compound Name4-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]butan-2-one
PubChem CID5272013
Molecular FormulaC18H17N5O
Molecular Weight319.37 g/mol
Exact Mass319.14
IUPAC Name4-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]butan-2-one
SMILESCC(=O)CCn1c(Cn2nnc3ccccc32)nc2ccccc21
InChIInChI=1S/C18H17N5O/c1-13(24)10-11-22-16-8-4-2-6-14(16)19-18(22)12-23-17-9-5-3-7-15(17)20-21-23/h2-9H,10-12H2,1H3
InChIKeySIDWJMKFSMHTHV-UHFFFAOYSA-N
XLogP2.81
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]butan-2-one?
The IUPAC name of 4-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]butan-2-one (CID 5272013) is 4-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]butan-2-one.
What is the SMILES notation for 4-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]butan-2-one?
The canonical SMILES for 4-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]butan-2-one is CC(=O)CCn1c(Cn2nnc3ccccc32)nc2ccccc21.
What is the InChIKey of 4-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]butan-2-one?
The InChIKey is SIDWJMKFSMHTHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O/c1-13(24)10-11-22-16-8-4-2-6-14(16)19-18(22)12-23-17-9-5-3-7-15(17)20-21-23/h2-9H,10-12H2,1H3.
What are the key properties of 4-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]butan-2-one?
4-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]butan-2-one has a molecular weight of 319.37 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(benzotriazol-1-ylmethyl)benzimidazol-1-yl]butan-2-one is sourced from PubChem (CID 5272013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).