N-(4-methoxyphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

C20H18N4O2S — CID 1075002

IUPACN-(4-methoxyphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc3c(C)cc4ccccc4n23)cc1
InChIInChI=1S/C20H18N4O2S/c1-13-11-14-5-3-4-6-17(14)24-19(13)22-23-20(24)27-12-18(25)21-15-7-9-16(26-2)10-8-15/h3-11H,12H2,1-2H3,(H,21,25)
InChIKeyVFDFCQFVCKBHHN-UHFFFAOYSA-N
MW378.46 g/mol
LogP3.93
Rot. Bonds5

About N-(4-methoxyphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide

N-(4-methoxyphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (PubChem CID 1075002) has the molecular formula C20H18N4O2S and a molecular weight of 378.46 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
PubChem CID1075002
Molecular FormulaC20H18N4O2S
Molecular Weight378.46 g/mol
Exact Mass378.12
IUPAC NameN-(4-methoxyphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide
SMILESCOc1ccc(NC(=O)CSc2nnc3c(C)cc4ccccc4n23)cc1
InChIInChI=1S/C20H18N4O2S/c1-13-11-14-5-3-4-6-17(14)24-19(13)22-23-20(24)27-12-18(25)21-15-7-9-16(26-2)10-8-15/h3-11H,12H2,1-2H3,(H,21,25)
InChIKeyVFDFCQFVCKBHHN-UHFFFAOYSA-N
XLogP3.93
TPSA68.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.46
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-methoxyphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide (CID 1075002) is N-(4-methoxyphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-methoxyphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-methoxyphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is COc1ccc(NC(=O)CSc2nnc3c(C)cc4ccccc4n23)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
The InChIKey is VFDFCQFVCKBHHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2S/c1-13-11-14-5-3-4-6-17(14)24-19(13)22-23-20(24)27-12-18(25)21-15-7-9-16(26-2)10-8-15/h3-11H,12H2,1-2H3,(H,21,25).
What are the key properties of N-(4-methoxyphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide?
N-(4-methoxyphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide has a molecular weight of 378.46 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-2-[(4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl)sulfanyl]acetamide is sourced from PubChem (CID 1075002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).