3-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one

C21H20ClN5OS — CID 42948969

IUPAC3-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCC(Sc1n[nH]c(=O)n1C1CC1)c1nc2cc(Cl)ccc2n1Cc1ccccc1
InChIInChI=1S/C21H20ClN5OS/c1-13(29-21-25-24-20(28)27(21)16-8-9-16)19-23-17-11-15(22)7-10-18(17)26(19)12-14-5-3-2-4-6-14/h2-7,10-11,13,16H,8-9,12H2,1H3,(H,24,28)
InChIKeyXBVZUGDWFUAWFS-UHFFFAOYSA-N
MW425.95 g/mol
LogP4.81
Rot. Bonds6

About 3-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one

3-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 42948969) has the molecular formula C21H20ClN5OS and a molecular weight of 425.95 g/mol. Its IUPAC name is 3-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID42948969
Molecular FormulaC21H20ClN5OS
Molecular Weight425.95 g/mol
Exact Mass425.11
IUPAC Name3-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESCC(Sc1n[nH]c(=O)n1C1CC1)c1nc2cc(Cl)ccc2n1Cc1ccccc1
InChIInChI=1S/C21H20ClN5OS/c1-13(29-21-25-24-20(28)27(21)16-8-9-16)19-23-17-11-15(22)7-10-18(17)26(19)12-14-5-3-2-4-6-14/h2-7,10-11,13,16H,8-9,12H2,1H3,(H,24,28)
InChIKeyXBVZUGDWFUAWFS-UHFFFAOYSA-N
XLogP4.81
TPSA68.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.95
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 42948969) is 3-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is CC(Sc1n[nH]c(=O)n1C1CC1)c1nc2cc(Cl)ccc2n1Cc1ccccc1.
What is the InChIKey of 3-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is XBVZUGDWFUAWFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5OS/c1-13(29-21-25-24-20(28)27(21)16-8-9-16)19-23-17-11-15(22)7-10-18(17)26(19)12-14-5-3-2-4-6-14/h2-7,10-11,13,16H,8-9,12H2,1H3,(H,24,28).
What are the key properties of 3-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one has a molecular weight of 425.95 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 42948969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).