N-(2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxamide

C20H17N5O2S — CID 2346073

IUPACN-(2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxamide
SMILESCOc1ccccc1NC(=O)c1cc(Sc2nncn2C)nc2ccccc12
InChIInChI=1S/C20H17N5O2S/c1-25-12-21-24-20(25)28-18-11-14(13-7-3-4-8-15(13)22-18)19(26)23-16-9-5-6-10-17(16)27-2/h3-12H,1-2H3,(H,23,26)
InChIKeyWHYJQZUFTFQLGV-UHFFFAOYSA-N
MW391.46 g/mol
LogP3.78
Rot. Bonds5

About N-(2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxamide

N-(2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxamide (PubChem CID 2346073) has the molecular formula C20H17N5O2S and a molecular weight of 391.46 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxamide
PubChem CID2346073
Molecular FormulaC20H17N5O2S
Molecular Weight391.46 g/mol
Exact Mass391.11
IUPAC NameN-(2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxamide
SMILESCOc1ccccc1NC(=O)c1cc(Sc2nncn2C)nc2ccccc12
InChIInChI=1S/C20H17N5O2S/c1-25-12-21-24-20(25)28-18-11-14(13-7-3-4-8-15(13)22-18)19(26)23-16-9-5-6-10-17(16)27-2/h3-12H,1-2H3,(H,23,26)
InChIKeyWHYJQZUFTFQLGV-UHFFFAOYSA-N
XLogP3.78
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.46
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxamide?
The IUPAC name of N-(2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxamide (CID 2346073) is N-(2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxamide is COc1ccccc1NC(=O)c1cc(Sc2nncn2C)nc2ccccc12.
What is the InChIKey of N-(2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxamide?
The InChIKey is WHYJQZUFTFQLGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O2S/c1-25-12-21-24-20(25)28-18-11-14(13-7-3-4-8-15(13)22-18)19(26)23-16-9-5-6-10-17(16)27-2/h3-12H,1-2H3,(H,23,26).
What are the key properties of N-(2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxamide?
N-(2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxamide has a molecular weight of 391.46 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]quinoline-4-carboxamide is sourced from PubChem (CID 2346073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).