4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-8-methyl-1H-quinolin-2-one

C21H18N6OS — CID 155525394

IUPAC4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2c(Cn3cc(CSc4nc5ccccc5[nH]4)nn3)cc(=O)[nH]c12
InChIInChI=1S/C21H18N6OS/c1-13-5-4-6-16-14(9-19(28)24-20(13)16)10-27-11-15(25-26-27)12-29-21-22-17-7-2-3-8-18(17)23-21/h2-9,11H,10,12H2,1H3,(H,22,23)(H,24,28)
InChIKeyMAKDBXORRXYYHL-UHFFFAOYSA-N
MW402.48 g/mol
LogP3.64
Rot. Bonds5

About 4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-8-methyl-1H-quinolin-2-one

4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-8-methyl-1H-quinolin-2-one (PubChem CID 155525394) has the molecular formula C21H18N6OS and a molecular weight of 402.48 g/mol. Its IUPAC name is 4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-8-methyl-1H-quinolin-2-one.

Molecular Properties

Compound Name4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-8-methyl-1H-quinolin-2-one
PubChem CID155525394
Molecular FormulaC21H18N6OS
Molecular Weight402.48 g/mol
Exact Mass402.13
IUPAC Name4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-8-methyl-1H-quinolin-2-one
SMILESCc1cccc2c(Cn3cc(CSc4nc5ccccc5[nH]4)nn3)cc(=O)[nH]c12
InChIInChI=1S/C21H18N6OS/c1-13-5-4-6-16-14(9-19(28)24-20(13)16)10-27-11-15(25-26-27)12-29-21-22-17-7-2-3-8-18(17)23-21/h2-9,11H,10,12H2,1H3,(H,22,23)(H,24,28)
InChIKeyMAKDBXORRXYYHL-UHFFFAOYSA-N
XLogP3.64
TPSA92.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-8-methyl-1H-quinolin-2-one?
The IUPAC name of 4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-8-methyl-1H-quinolin-2-one (CID 155525394) is 4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-8-methyl-1H-quinolin-2-one.
What is the SMILES notation for 4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-8-methyl-1H-quinolin-2-one?
The canonical SMILES for 4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-8-methyl-1H-quinolin-2-one is Cc1cccc2c(Cn3cc(CSc4nc5ccccc5[nH]4)nn3)cc(=O)[nH]c12.
What is the InChIKey of 4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-8-methyl-1H-quinolin-2-one?
The InChIKey is MAKDBXORRXYYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6OS/c1-13-5-4-6-16-14(9-19(28)24-20(13)16)10-27-11-15(25-26-27)12-29-21-22-17-7-2-3-8-18(17)23-21/h2-9,11H,10,12H2,1H3,(H,22,23)(H,24,28).
What are the key properties of 4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-8-methyl-1H-quinolin-2-one?
4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-8-methyl-1H-quinolin-2-one has a molecular weight of 402.48 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(1H-benzimidazol-2-ylsulfanylmethyl)triazol-1-yl]methyl]-8-methyl-1H-quinolin-2-one is sourced from PubChem (CID 155525394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).