1-[[4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzimidazole

C18H16ClN5S — CID 10809140

IUPAC1-[[4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzimidazole
SMILESCSc1nnc(Cn2c(C)nc3ccccc32)n1-c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN5S/c1-12-20-15-5-3-4-6-16(15)23(12)11-17-21-22-18(25-2)24(17)14-9-7-13(19)8-10-14/h3-10H,11H2,1-2H3
InChIKeyMDDCSULGSFTICH-UHFFFAOYSA-N
MW369.88 g/mol
LogP4.35
Rot. Bonds4

About 1-[[4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzimidazole

1-[[4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzimidazole (PubChem CID 10809140) has the molecular formula C18H16ClN5S and a molecular weight of 369.88 g/mol. Its IUPAC name is 1-[[4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzimidazole.

Molecular Properties

Compound Name1-[[4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzimidazole
PubChem CID10809140
Molecular FormulaC18H16ClN5S
Molecular Weight369.88 g/mol
Exact Mass369.08
IUPAC Name1-[[4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzimidazole
SMILESCSc1nnc(Cn2c(C)nc3ccccc32)n1-c1ccc(Cl)cc1
InChIInChI=1S/C18H16ClN5S/c1-12-20-15-5-3-4-6-16(15)23(12)11-17-21-22-18(25-2)24(17)14-9-7-13(19)8-10-14/h3-10H,11H2,1-2H3
InChIKeyMDDCSULGSFTICH-UHFFFAOYSA-N
XLogP4.35
TPSA48.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.88
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(4-chlorophenyl)methyl]-2-methylsulfanylbenzimidazole
CID 40517062
9-[[5-[(4-chlorophenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]methyl]carbazole
CID 172561970
1-[(2-chloro-3-fluorophenyl)methyl]-2-methylbenzimidazole
CID 112654456
2-methyl-1-[[2-[(2-methylbenzimidazol-1-yl)methyl]phenyl]methyl]benzimidazole
CID 154733183
1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole
CID 709571
3-(4-chlorophenyl)-5-methylsulfanyl-4-phenyl-1,2,4-triazole
CID 47003671
1-[3-(4-chlorophenyl)propyl]-2-methylbenzimidazole
CID 134123820
4-(4-chlorophenyl)-3-methyl-5-(2-phenylethylsulfanyl)-1,2,4-triazole
CID 3314275
4-(4-chlorophenyl)-3-[(4-ethoxyphenoxy)methyl]-5-methylsulfanyl-1,2,4-triazole
CID 47003729
1-[(2,6-dichlorophenyl)methyl]-2-methylsulfanylbenzimidazole
CID 804558
4-(4-chlorophenyl)-3-(2-methoxyphenyl)-5-methylsulfanyl-1,2,4-triazole
CID 40560058
1-[(2-chloro-3-pyridinyl)methyl]-2-methylbenzimidazole
CID 62470224

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzimidazole?
The IUPAC name of 1-[[4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzimidazole (CID 10809140) is 1-[[4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzimidazole.
What is the SMILES notation for 1-[[4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzimidazole?
The canonical SMILES for 1-[[4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzimidazole is CSc1nnc(Cn2c(C)nc3ccccc32)n1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[[4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzimidazole?
The InChIKey is MDDCSULGSFTICH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5S/c1-12-20-15-5-3-4-6-16(15)23(12)11-17-21-22-18(25-2)24(17)14-9-7-13(19)8-10-14/h3-10H,11H2,1-2H3.
What are the key properties of 1-[[4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzimidazole?
1-[[4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzimidazole has a molecular weight of 369.88 g/mol, XLogP of 4.35, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4-chlorophenyl)-5-methylsulfanyl-1,2,4-triazol-3-yl]methyl]-2-methylbenzimidazole is sourced from PubChem (CID 10809140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).