3-[3-(3-chloro-5-methyl-1,2,4-triazol-1-yl)propyl]-1H-benzimidazol-2-one

C13H14ClN5O — CID 167874371

IUPAC3-[3-(3-chloro-5-methyl-1,2,4-triazol-1-yl)propyl]-1H-benzimidazol-2-one
SMILESCc1nc(Cl)nn1CCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C13H14ClN5O/c1-9-15-12(14)17-19(9)8-4-7-18-11-6-3-2-5-10(11)16-13(18)20/h2-3,5-6H,4,7-8H2,1H3,(H,16,20)
InChIKeyIKNWBXFHDWSCPO-UHFFFAOYSA-N
MW291.74 g/mol
LogP1.97
Rot. Bonds4

About 3-[3-(3-chloro-5-methyl-1,2,4-triazol-1-yl)propyl]-1H-benzimidazol-2-one

3-[3-(3-chloro-5-methyl-1,2,4-triazol-1-yl)propyl]-1H-benzimidazol-2-one (PubChem CID 167874371) has the molecular formula C13H14ClN5O and a molecular weight of 291.74 g/mol. Its IUPAC name is 3-[3-(3-chloro-5-methyl-1,2,4-triazol-1-yl)propyl]-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-[3-(3-chloro-5-methyl-1,2,4-triazol-1-yl)propyl]-1H-benzimidazol-2-one
PubChem CID167874371
Molecular FormulaC13H14ClN5O
Molecular Weight291.74 g/mol
Exact Mass291.09
IUPAC Name3-[3-(3-chloro-5-methyl-1,2,4-triazol-1-yl)propyl]-1H-benzimidazol-2-one
SMILESCc1nc(Cl)nn1CCCn1c(=O)[nH]c2ccccc21
InChIInChI=1S/C13H14ClN5O/c1-9-15-12(14)17-19(9)8-4-7-18-11-6-3-2-5-10(11)16-13(18)20/h2-3,5-6H,4,7-8H2,1H3,(H,16,20)
InChIKeyIKNWBXFHDWSCPO-UHFFFAOYSA-N
XLogP1.97
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.74
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-aminobutyl)-1H-benzimidazol-2-one
CID 66831527
3-(3-aminopropyl)-1H-benzimidazol-2-one;hydrochloride
CID 52983660
4-oxo-3-[3-(2-oxo-3H-benzimidazol-1-yl)propyl]phthalazine-1-carboxylic acid
CID 2685750
3-[3-(4-methylquinolin-2-yl)sulfanylpropyl]-1H-benzimidazol-2-one
CID 16541537
3-(3-aminooxypropyl)-1H-benzimidazol-2-one
CID 106938634
3-[3-(3-aminopropylsulfanyl)propyl]-1H-benzimidazol-2-one
CID 66219529
6-(2-oxo-3H-benzimidazol-1-yl)hexylcarbamic acid
CID 21273383
3-[2-(2-benzyl-5-ethyl-1,2,4-triazol-3-yl)ethyl]-1H-benzimidazol-2-one
CID 131937326
3-[3-(5-iodo-6-oxopyrimidin-1-yl)propyl]-1H-benzimidazol-2-one
CID 66310567
3-(3-phenoxypropyl)-1H-benzimidazol-2-one
CID 649414
CID 70523740
CID 70523740
3-[3-([1,2,4]triazolo[1,5-a]pyrimidin-2-ylsulfanyl)propyl]-1H-benzimidazol-2-one
CID 17454946

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-chloro-5-methyl-1,2,4-triazol-1-yl)propyl]-1H-benzimidazol-2-one?
The IUPAC name of 3-[3-(3-chloro-5-methyl-1,2,4-triazol-1-yl)propyl]-1H-benzimidazol-2-one (CID 167874371) is 3-[3-(3-chloro-5-methyl-1,2,4-triazol-1-yl)propyl]-1H-benzimidazol-2-one.
What is the SMILES notation for 3-[3-(3-chloro-5-methyl-1,2,4-triazol-1-yl)propyl]-1H-benzimidazol-2-one?
The canonical SMILES for 3-[3-(3-chloro-5-methyl-1,2,4-triazol-1-yl)propyl]-1H-benzimidazol-2-one is Cc1nc(Cl)nn1CCCn1c(=O)[nH]c2ccccc21.
What is the InChIKey of 3-[3-(3-chloro-5-methyl-1,2,4-triazol-1-yl)propyl]-1H-benzimidazol-2-one?
The InChIKey is IKNWBXFHDWSCPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O/c1-9-15-12(14)17-19(9)8-4-7-18-11-6-3-2-5-10(11)16-13(18)20/h2-3,5-6H,4,7-8H2,1H3,(H,16,20).
What are the key properties of 3-[3-(3-chloro-5-methyl-1,2,4-triazol-1-yl)propyl]-1H-benzimidazol-2-one?
3-[3-(3-chloro-5-methyl-1,2,4-triazol-1-yl)propyl]-1H-benzimidazol-2-one has a molecular weight of 291.74 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-chloro-5-methyl-1,2,4-triazol-1-yl)propyl]-1H-benzimidazol-2-one is sourced from PubChem (CID 167874371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).