N-(4-methylphenyl)-2-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]acetamide

C20H21N5OS — CID 2773071

IUPACN-(4-methylphenyl)-2-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc3n(C(C)C)c4ccccc4n23)cc1
InChIInChI=1S/C20H21N5OS/c1-13(2)24-16-6-4-5-7-17(16)25-19(24)22-23-20(25)27-12-18(26)21-15-10-8-14(3)9-11-15/h4-11,13H,12H2,1-3H3,(H,21,26)
InChIKeyLDDBDKGCAFODRA-UHFFFAOYSA-N
MW379.49 g/mol
LogP4.30
Rot. Bonds5

About N-(4-methylphenyl)-2-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]acetamide

N-(4-methylphenyl)-2-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]acetamide (PubChem CID 2773071) has the molecular formula C20H21N5OS and a molecular weight of 379.49 g/mol. Its IUPAC name is N-(4-methylphenyl)-2-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methylphenyl)-2-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]acetamide
PubChem CID2773071
Molecular FormulaC20H21N5OS
Molecular Weight379.49 g/mol
Exact Mass379.15
IUPAC NameN-(4-methylphenyl)-2-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nnc3n(C(C)C)c4ccccc4n23)cc1
InChIInChI=1S/C20H21N5OS/c1-13(2)24-16-6-4-5-7-17(16)25-19(24)22-23-20(25)27-12-18(26)21-15-10-8-14(3)9-11-15/h4-11,13H,12H2,1-3H3,(H,21,26)
InChIKeyLDDBDKGCAFODRA-UHFFFAOYSA-N
XLogP4.30
TPSA64.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(3-methylbutyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 16517507
N-(4-methylphenyl)-2-([1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)acetamide
CID 4181210
3-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]propanoic acid
CID 2773048
N-(4-methylphenyl)-2-[(5-phenyl-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)sulfanyl]acetamide
CID 1179264
1-benzylsulfanyl-4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazole
CID 2773030
N-(4-fluorophenyl)-2-[[4-(2-methylpropyl)-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl]sulfanyl]acetamide
CID 46295730
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
2-[[5-(2-hydroxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 1374471
2-[[5-(2-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 4561210
2-[(4-butyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 16516989
2-[[4-methyl-5-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 6457368
N-(5-methyl-1,2-oxazol-3-yl)-2-[[4-[(4-methylphenyl)methyl]-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl]sulfanyl]acetamide
CID 43816368

Frequently Asked Questions

What is the IUPAC name of N-(4-methylphenyl)-2-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-methylphenyl)-2-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]acetamide (CID 2773071) is N-(4-methylphenyl)-2-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-methylphenyl)-2-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-methylphenyl)-2-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nnc3n(C(C)C)c4ccccc4n23)cc1.
What is the InChIKey of N-(4-methylphenyl)-2-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]acetamide?
The InChIKey is LDDBDKGCAFODRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS/c1-13(2)24-16-6-4-5-7-17(16)25-19(24)22-23-20(25)27-12-18(26)21-15-10-8-14(3)9-11-15/h4-11,13H,12H2,1-3H3,(H,21,26).
What are the key properties of N-(4-methylphenyl)-2-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]acetamide?
N-(4-methylphenyl)-2-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]acetamide has a molecular weight of 379.49 g/mol, XLogP of 4.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylphenyl)-2-[(4-propan-2-yl-[1,2,4]triazolo[4,3-a]benzimidazol-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 2773071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).