5-(5-methylthiophen-2-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one

C21H17N5OS — CID 44512616

IUPAC5-(5-methylthiophen-2-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one
SMILESCc1ccc(-n2ccc3nnn([C@@H](C)c4ccc5ncccc5c4)c3c2=O)s1
InChIInChI=1S/C21H17N5OS/c1-13-5-8-19(28-13)25-11-9-18-20(21(25)27)26(24-23-18)14(2)15-6-7-17-16(12-15)4-3-10-22-17/h3-12,14H,1-2H3/t14-/m0/s1
InChIKeyKQXCXQZMDWFXKY-AWEZNQCLSA-N
MW387.47 g/mol
LogP4.11
Rot. Bonds3

About 5-(5-methylthiophen-2-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one

5-(5-methylthiophen-2-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one (PubChem CID 44512616) has the molecular formula C21H17N5OS and a molecular weight of 387.47 g/mol. Its IUPAC name is 5-(5-methylthiophen-2-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one.

Molecular Properties

Compound Name5-(5-methylthiophen-2-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one
PubChem CID44512616
Molecular FormulaC21H17N5OS
Molecular Weight387.47 g/mol
Exact Mass387.12
IUPAC Name5-(5-methylthiophen-2-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one
SMILESCc1ccc(-n2ccc3nnn([C@@H](C)c4ccc5ncccc5c4)c3c2=O)s1
InChIInChI=1S/C21H17N5OS/c1-13-5-8-19(28-13)25-11-9-18-20(21(25)27)26(24-23-18)14(2)15-6-7-17-16(12-15)4-3-10-22-17/h3-12,14H,1-2H3/t14-/m0/s1
InChIKeyKQXCXQZMDWFXKY-AWEZNQCLSA-N
XLogP4.11
TPSA65.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(5-methylthiophen-2-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one?
The IUPAC name of 5-(5-methylthiophen-2-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one (CID 44512616) is 5-(5-methylthiophen-2-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one.
What is the SMILES notation for 5-(5-methylthiophen-2-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one?
The canonical SMILES for 5-(5-methylthiophen-2-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one is Cc1ccc(-n2ccc3nnn([C@@H](C)c4ccc5ncccc5c4)c3c2=O)s1.
What is the InChIKey of 5-(5-methylthiophen-2-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one?
The InChIKey is KQXCXQZMDWFXKY-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H17N5OS/c1-13-5-8-19(28-13)25-11-9-18-20(21(25)27)26(24-23-18)14(2)15-6-7-17-16(12-15)4-3-10-22-17/h3-12,14H,1-2H3/t14-/m0/s1.
What are the key properties of 5-(5-methylthiophen-2-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one?
5-(5-methylthiophen-2-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one has a molecular weight of 387.47 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-methylthiophen-2-yl)-3-[(1S)-1-quinolin-6-ylethyl]triazolo[4,5-c]pyridin-4-one is sourced from PubChem (CID 44512616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).