N-(5-chloro-2-methylphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide

C24H18ClN5OS — CID 3511068

IUPACN-(5-chloro-2-methylphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c2nc(-c3ccccc3)nn12
InChIInChI=1S/C24H18ClN5OS/c1-15-11-12-17(25)13-20(15)26-21(31)14-32-24-27-19-10-6-5-9-18(19)23-28-22(29-30(23)24)16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,26,31)
InChIKeyYBSIKOXROLRVDV-UHFFFAOYSA-N
MW459.96 g/mol
LogP5.64
Rot. Bonds5

About N-(5-chloro-2-methylphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide

N-(5-chloro-2-methylphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide (PubChem CID 3511068) has the molecular formula C24H18ClN5OS and a molecular weight of 459.96 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
PubChem CID3511068
Molecular FormulaC24H18ClN5OS
Molecular Weight459.96 g/mol
Exact Mass459.09
IUPAC NameN-(5-chloro-2-methylphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c2nc(-c3ccccc3)nn12
InChIInChI=1S/C24H18ClN5OS/c1-15-11-12-17(25)13-20(15)26-21(31)14-32-24-27-19-10-6-5-9-18(19)23-28-22(29-30(23)24)16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,26,31)
InChIKeyYBSIKOXROLRVDV-UHFFFAOYSA-N
XLogP5.64
TPSA72.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.96
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide (CID 3511068) is N-(5-chloro-2-methylphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide is Cc1ccc(Cl)cc1NC(=O)CSc1nc2ccccc2c2nc(-c3ccccc3)nn12.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide?
The InChIKey is YBSIKOXROLRVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5OS/c1-15-11-12-17(25)13-20(15)26-21(31)14-32-24-27-19-10-6-5-9-18(19)23-28-22(29-30(23)24)16-7-3-2-4-8-16/h2-13H,14H2,1H3,(H,26,31).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide?
N-(5-chloro-2-methylphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide has a molecular weight of 459.96 g/mol, XLogP of 5.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-[(2-phenyl-[1,2,4]triazolo[1,5-c]quinazolin-5-yl)sulfanyl]acetamide is sourced from PubChem (CID 3511068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).