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

C21H20ClN5OS — CID 35500065

IUPAC3-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESC[C@@H](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)/t13-/m1/s1
InChIKeyXBVZUGDWFUAWFS-CYBMUJFWSA-N
MW425.95 g/mol
LogP4.81
Rot. Bonds6

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

3-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (PubChem CID 35500065) has the molecular formula C21H20ClN5OS and a molecular weight of 425.95 g/mol. Its IUPAC name is 3-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name3-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
PubChem CID35500065
Molecular FormulaC21H20ClN5OS
Molecular Weight425.95 g/mol
Exact Mass425.11
IUPAC Name3-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
SMILESC[C@@H](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)/t13-/m1/s1
InChIKeyXBVZUGDWFUAWFS-CYBMUJFWSA-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

Analyze 3-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one with MolForge

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Launch Full Analysis

Related Compounds

3-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 42948969
1-benzyl-5-chloro-2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzimidazole
CID 36573355
(2R)-2-[(4-cyclopropyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4-dichlorophenyl)propanamide
CID 9347127
1-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]pyrrolidine-3-carboxylic acid
CID 119903896
1-[2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylpropanoyl]imidazolidin-2-one
CID 42893462
1-benzyl-5-chloro-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
CID 36584808
5-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
CID 43055097
6-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 46658121
3-[(2S)-1-(4-benzylpiperidin-1-yl)-1-oxopropan-2-yl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 8889954
(2R)-2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-carbamoylpropanamide
CID 7024063
2-[(1S)-1-[5-chloro-1-(2-methylpropyl)benzimidazol-2-yl]sulfanylethyl]-3H-quinazolin-4-one
CID 135767559
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetic acid
CID 5011390

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The IUPAC name of 3-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one (CID 35500065) is 3-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 3-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The canonical SMILES for 3-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is C[C@@H](Sc1n[nH]c(=O)n1C1CC1)c1nc2cc(Cl)ccc2n1Cc1ccccc1.
What is the InChIKey of 3-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
The InChIKey is XBVZUGDWFUAWFS-CYBMUJFWSA-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)/t13-/m1/s1.
What are the key properties of 3-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one?
3-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]sulfanyl-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-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 35500065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).