4-ethyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]benzimidazole

C18H18N4S — CID 21226813

IUPAC4-ethyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESCCn1c2ccccc2n2c(SCc3ccc(C)cc3)nnc12
InChIInChI=1S/C18H18N4S/c1-3-21-15-6-4-5-7-16(15)22-17(21)19-20-18(22)23-12-14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3
InChIKeyDBPIRICIFDMKNC-UHFFFAOYSA-N
MW322.44 g/mol
LogP4.30
Rot. Bonds4

About 4-ethyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]benzimidazole

4-ethyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]benzimidazole (PubChem CID 21226813) has the molecular formula C18H18N4S and a molecular weight of 322.44 g/mol. Its IUPAC name is 4-ethyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]benzimidazole.

Molecular Properties

Compound Name4-ethyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]benzimidazole
PubChem CID21226813
Molecular FormulaC18H18N4S
Molecular Weight322.44 g/mol
Exact Mass322.13
IUPAC Name4-ethyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]benzimidazole
SMILESCCn1c2ccccc2n2c(SCc3ccc(C)cc3)nnc12
InChIInChI=1S/C18H18N4S/c1-3-21-15-6-4-5-7-16(15)22-17(21)19-20-18(22)23-12-14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3
InChIKeyDBPIRICIFDMKNC-UHFFFAOYSA-N
XLogP4.30
TPSA35.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.44
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 4-ethyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]benzimidazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-ethyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]acetamide
CID 2772756
4-ethyl-1-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 1434463
1-[(4-fluorophenyl)methylsulfanyl]-4-methyl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 21226819
3-(4-chlorophenyl)-5-[(4-ethyl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanylmethyl]-1,2,4-oxadiazole
CID 2772910
1-benzylsulfanyl-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2773030
1-[(3-chlorophenyl)methylsulfanyl]-4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 46298530
1-[(4-fluorophenyl)methylsulfanyl]-4-(4-methylphenyl)-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 55308389
1-benzylsulfanyl-4-[2-(4-methoxyphenoxy)ethyl]-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2772934
12-[(4-methylphenyl)methylsulfanyl]-8-[(2R)-2-phenylpropyl]-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 93071936
12-[(4-methylphenyl)methylsulfanyl]-8-(thiophen-2-ylmethyl)-5-thia-1,8,10,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,9,11-tetraen-7-one
CID 50770641
1-[(4-bromophenyl)methylsulfanyl]-4-butyl-[1,2,4]triazolo[4,3-a]quinazolin-5-one
CID 16516975
1-[(4-bromophenyl)methylsulfanyl]-4-phenyl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2773032

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]benzimidazole?
The IUPAC name of 4-ethyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]benzimidazole (CID 21226813) is 4-ethyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]benzimidazole.
What is the SMILES notation for 4-ethyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]benzimidazole?
The canonical SMILES for 4-ethyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]benzimidazole is CCn1c2ccccc2n2c(SCc3ccc(C)cc3)nnc12.
What is the InChIKey of 4-ethyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]benzimidazole?
The InChIKey is DBPIRICIFDMKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4S/c1-3-21-15-6-4-5-7-16(15)22-17(21)19-20-18(22)23-12-14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3.
What are the key properties of 4-ethyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]benzimidazole?
4-ethyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]benzimidazole has a molecular weight of 322.44 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[(4-methylphenyl)methylsulfanyl]-[1,2,4]triazolo[4,3-a]benzimidazole is sourced from PubChem (CID 21226813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).