2-(1-methylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)-N,N-di(propan-2-yl)acetamide

C17H23N5OS — CID 1428946

IUPAC2-(1-methylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)-N,N-di(propan-2-yl)acetamide
SMILESCSc1nnc2n(CC(=O)N(C(C)C)C(C)C)c3ccccc3n12
InChIInChI=1S/C17H23N5OS/c1-11(2)21(12(3)4)15(23)10-20-13-8-6-7-9-14(13)22-16(20)18-19-17(22)24-5/h6-9,11-12H,10H2,1-5H3
InChIKeyCRTLTGFPXBRMKW-UHFFFAOYSA-N
MW345.47 g/mol
LogP3.05
Rot. Bonds5

About 2-(1-methylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)-N,N-di(propan-2-yl)acetamide

2-(1-methylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)-N,N-di(propan-2-yl)acetamide (PubChem CID 1428946) has the molecular formula C17H23N5OS and a molecular weight of 345.47 g/mol. Its IUPAC name is 2-(1-methylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)-N,N-di(propan-2-yl)acetamide.

Molecular Properties

Compound Name2-(1-methylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)-N,N-di(propan-2-yl)acetamide
PubChem CID1428946
Molecular FormulaC17H23N5OS
Molecular Weight345.47 g/mol
Exact Mass345.16
IUPAC Name2-(1-methylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)-N,N-di(propan-2-yl)acetamide
SMILESCSc1nnc2n(CC(=O)N(C(C)C)C(C)C)c3ccccc3n12
InChIInChI=1S/C17H23N5OS/c1-11(2)21(12(3)4)15(23)10-20-13-8-6-7-9-14(13)22-16(20)18-19-17(22)24-5/h6-9,11-12H,10H2,1-5H3
InChIKeyCRTLTGFPXBRMKW-UHFFFAOYSA-N
XLogP3.05
TPSA55.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.47
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)-N,N-di(propan-2-yl)acetamide?
The IUPAC name of 2-(1-methylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)-N,N-di(propan-2-yl)acetamide (CID 1428946) is 2-(1-methylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)-N,N-di(propan-2-yl)acetamide.
What is the SMILES notation for 2-(1-methylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)-N,N-di(propan-2-yl)acetamide?
The canonical SMILES for 2-(1-methylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)-N,N-di(propan-2-yl)acetamide is CSc1nnc2n(CC(=O)N(C(C)C)C(C)C)c3ccccc3n12.
What is the InChIKey of 2-(1-methylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)-N,N-di(propan-2-yl)acetamide?
The InChIKey is CRTLTGFPXBRMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5OS/c1-11(2)21(12(3)4)15(23)10-20-13-8-6-7-9-14(13)22-16(20)18-19-17(22)24-5/h6-9,11-12H,10H2,1-5H3.
What are the key properties of 2-(1-methylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)-N,N-di(propan-2-yl)acetamide?
2-(1-methylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)-N,N-di(propan-2-yl)acetamide has a molecular weight of 345.47 g/mol, XLogP of 3.05, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylsulfanyl-[1,2,4]triazolo[3,4-b]benzimidazol-4-yl)-N,N-di(propan-2-yl)acetamide is sourced from PubChem (CID 1428946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).