5-[[5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-1,3-dimethylbenzimidazol-2-one

C21H20ClN5O — CID 155460324

IUPAC5-[[5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(Cc3nnc(-c4ccccc4Cl)n3C3CC3)ccc21
InChIInChI=1S/C21H20ClN5O/c1-25-17-10-7-13(11-18(17)26(2)21(25)28)12-19-23-24-20(27(19)14-8-9-14)15-5-3-4-6-16(15)22/h3-7,10-11,14H,8-9,12H2,1-2H3
InChIKeyZUOKDRVENYTHFX-UHFFFAOYSA-N
MW393.88 g/mol
LogP3.71
Rot. Bonds4

About 5-[[5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-1,3-dimethylbenzimidazol-2-one

5-[[5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-1,3-dimethylbenzimidazol-2-one (PubChem CID 155460324) has the molecular formula C21H20ClN5O and a molecular weight of 393.88 g/mol. Its IUPAC name is 5-[[5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-1,3-dimethylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[[5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-1,3-dimethylbenzimidazol-2-one
PubChem CID155460324
Molecular FormulaC21H20ClN5O
Molecular Weight393.88 g/mol
Exact Mass393.14
IUPAC Name5-[[5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-1,3-dimethylbenzimidazol-2-one
SMILESCn1c(=O)n(C)c2cc(Cc3nnc(-c4ccccc4Cl)n3C3CC3)ccc21
InChIInChI=1S/C21H20ClN5O/c1-25-17-10-7-13(11-18(17)26(2)21(25)28)12-19-23-24-20(27(19)14-8-9-14)15-5-3-4-6-16(15)22/h3-7,10-11,14H,8-9,12H2,1-2H3
InChIKeyZUOKDRVENYTHFX-UHFFFAOYSA-N
XLogP3.71
TPSA57.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.88
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-1,3-dimethylbenzimidazol-2-one?
The IUPAC name of 5-[[5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-1,3-dimethylbenzimidazol-2-one (CID 155460324) is 5-[[5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-1,3-dimethylbenzimidazol-2-one.
What is the SMILES notation for 5-[[5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-1,3-dimethylbenzimidazol-2-one?
The canonical SMILES for 5-[[5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-1,3-dimethylbenzimidazol-2-one is Cn1c(=O)n(C)c2cc(Cc3nnc(-c4ccccc4Cl)n3C3CC3)ccc21.
What is the InChIKey of 5-[[5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-1,3-dimethylbenzimidazol-2-one?
The InChIKey is ZUOKDRVENYTHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O/c1-25-17-10-7-13(11-18(17)26(2)21(25)28)12-19-23-24-20(27(19)14-8-9-14)15-5-3-4-6-16(15)22/h3-7,10-11,14H,8-9,12H2,1-2H3.
What are the key properties of 5-[[5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-1,3-dimethylbenzimidazol-2-one?
5-[[5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-1,3-dimethylbenzimidazol-2-one has a molecular weight of 393.88 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(2-chlorophenyl)-4-cyclopropyl-1,2,4-triazol-3-yl]methyl]-1,3-dimethylbenzimidazol-2-one is sourced from PubChem (CID 155460324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).