1-benzyl-5-chloro-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole

C22H22ClN5S — CID 24675307

IUPAC1-benzyl-5-chloro-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
SMILESCCn1c(SCc2nc3cc(Cl)ccc3n2Cc2ccccc2)nnc1C1CC1
InChIInChI=1S/C22H22ClN5S/c1-2-27-21(16-8-9-16)25-26-22(27)29-14-20-24-18-12-17(23)10-11-19(18)28(20)13-15-6-4-3-5-7-15/h3-7,10-12,16H,2,8-9,13-14H2,1H3
InChIKeyMDOBBJLWQGANHH-UHFFFAOYSA-N
MW423.97 g/mol
LogP5.52
Rot. Bonds7

About 1-benzyl-5-chloro-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole

1-benzyl-5-chloro-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole (PubChem CID 24675307) has the molecular formula C22H22ClN5S and a molecular weight of 423.97 g/mol. Its IUPAC name is 1-benzyl-5-chloro-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole.

Molecular Properties

Compound Name1-benzyl-5-chloro-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
PubChem CID24675307
Molecular FormulaC22H22ClN5S
Molecular Weight423.97 g/mol
Exact Mass423.13
IUPAC Name1-benzyl-5-chloro-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
SMILESCCn1c(SCc2nc3cc(Cl)ccc3n2Cc2ccccc2)nnc1C1CC1
InChIInChI=1S/C22H22ClN5S/c1-2-27-21(16-8-9-16)25-26-22(27)29-14-20-24-18-12-17(23)10-11-19(18)28(20)13-15-6-4-3-5-7-15/h3-7,10-12,16H,2,8-9,13-14H2,1H3
InChIKeyMDOBBJLWQGANHH-UHFFFAOYSA-N
XLogP5.52
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 ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-benzyl-5-chloro-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole with MolForge

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Related Compounds

2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
CID 4875935
1-benzyl-5-chloro-2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
CID 36584808
1-benzyl-5-chloro-2-[[4-methyl-5-(2-methylfuran-3-yl)-1,2,4-triazol-3-yl]sulfanylmethyl]benzimidazole
CID 46548803
3-[(R)-(4-chlorophenyl)-phenylmethyl]sulfanyl-5-cyclopropyl-4-ethyl-1,2,4-triazole
CID 41138558
1-[(1-benzylbenzimidazol-2-yl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2773107
4-benzyl-3-cyclopropyl-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazole
CID 7989066
N-(3-chlorophenyl)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3217163
2-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3,4-difluorophenyl)acetamide
CID 40622833
2-(1-benzyl-5-chlorobenzimidazol-2-yl)sulfanylacetamide
CID 3892285
5-chloro-1-methyl-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole
CID 87018548
4-benzyl-3-cyclopropyl-5-[(3-nitrophenyl)methylsulfanyl]-1,2,4-triazole
CID 4788379
4-[(4-benzyl-5-cyclopropyl-1,2,4-triazol-3-yl)sulfanylmethyl]-2-phenyl-1,3-oxazole
CID 31716720

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-chloro-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole?
The IUPAC name of 1-benzyl-5-chloro-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole (CID 24675307) is 1-benzyl-5-chloro-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole.
What is the SMILES notation for 1-benzyl-5-chloro-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole?
The canonical SMILES for 1-benzyl-5-chloro-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole is CCn1c(SCc2nc3cc(Cl)ccc3n2Cc2ccccc2)nnc1C1CC1.
What is the InChIKey of 1-benzyl-5-chloro-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole?
The InChIKey is MDOBBJLWQGANHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5S/c1-2-27-21(16-8-9-16)25-26-22(27)29-14-20-24-18-12-17(23)10-11-19(18)28(20)13-15-6-4-3-5-7-15/h3-7,10-12,16H,2,8-9,13-14H2,1H3.
What are the key properties of 1-benzyl-5-chloro-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole?
1-benzyl-5-chloro-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole has a molecular weight of 423.97 g/mol, XLogP of 5.52, 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-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzimidazole is sourced from PubChem (CID 24675307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).