1-benzyl-5-chloro-2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzimidazole

C22H22ClN5S — CID 36573355

IUPAC1-benzyl-5-chloro-2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzimidazole
SMILESC=CCn1c(C)nnc1S[C@@H](C)c1nc2cc(Cl)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H22ClN5S/c1-4-12-27-16(3)25-26-22(27)29-15(2)21-24-19-13-18(23)10-11-20(19)28(21)14-17-8-6-5-7-9-17/h4-11,13,15H,1,12,14H2,2-3H3/t15-/m0/s1
InChIKeyFCGOOJIRCYERGR-HNNXBMFYSA-N
MW423.97 g/mol
LogP5.68
Rot. Bonds7

About 1-benzyl-5-chloro-2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzimidazole

1-benzyl-5-chloro-2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzimidazole (PubChem CID 36573355) has the molecular formula C22H22ClN5S and a molecular weight of 423.97 g/mol. Its IUPAC name is 1-benzyl-5-chloro-2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzimidazole.

Molecular Properties

Compound Name1-benzyl-5-chloro-2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzimidazole
PubChem CID36573355
Molecular FormulaC22H22ClN5S
Molecular Weight423.97 g/mol
Exact Mass423.13
IUPAC Name1-benzyl-5-chloro-2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzimidazole
SMILESC=CCn1c(C)nnc1S[C@@H](C)c1nc2cc(Cl)ccc2n1Cc1ccccc1
InChIInChI=1S/C22H22ClN5S/c1-4-12-27-16(3)25-26-22(27)29-15(2)21-24-19-13-18(23)10-11-20(19)28(21)14-17-8-6-5-7-9-17/h4-11,13,15H,1,12,14H2,2-3H3/t15-/m0/s1
InChIKeyFCGOOJIRCYERGR-HNNXBMFYSA-N
XLogP5.68
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.97
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-benzyl-3-methyl-5-(1-phenylethylsulfanyl)-1,2,4-triazole
CID 78764056
3-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 42948969
3-[(1R)-1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethyl]sulfanyl-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 35500065
5-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)ethylsulfanyl]-N-(2-methoxyethyl)-1,3,4-thiadiazol-2-amine
CID 43055097
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-prop-2-enylpropanamide
CID 46674728
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)ethanone
CID 3951001
3-[1-(2,5-difluorophenyl)ethylsulfanyl]-5-methyl-4-prop-2-enyl-1,2,4-triazole
CID 60541194
(2S)-2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-chlorophenyl)propan-1-one
CID 2129147
2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-3H-quinazolin-4-one
CID 135766724
6-[1-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylethyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4-diamine
CID 46658121
2-[1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]-5-phenyl-1,3,4-oxadiazole
CID 78807800
(2R)-2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanyl-N-carbamoylpropanamide
CID 7024063

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzimidazole?
The IUPAC name of 1-benzyl-5-chloro-2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzimidazole (CID 36573355) is 1-benzyl-5-chloro-2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzimidazole.
What is the SMILES notation for 1-benzyl-5-chloro-2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzimidazole?
The canonical SMILES for 1-benzyl-5-chloro-2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzimidazole is C=CCn1c(C)nnc1S[C@@H](C)c1nc2cc(Cl)ccc2n1Cc1ccccc1.
What is the InChIKey of 1-benzyl-5-chloro-2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzimidazole?
The InChIKey is FCGOOJIRCYERGR-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H22ClN5S/c1-4-12-27-16(3)25-26-22(27)29-15(2)21-24-19-13-18(23)10-11-20(19)28(21)14-17-8-6-5-7-9-17/h4-11,13,15H,1,12,14H2,2-3H3/t15-/m0/s1.
What are the key properties of 1-benzyl-5-chloro-2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzimidazole?
1-benzyl-5-chloro-2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzimidazole has a molecular weight of 423.97 g/mol, XLogP of 5.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-chloro-2-[(1S)-1-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]ethyl]benzimidazole is sourced from PubChem (CID 36573355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).