2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide

C27H21N5OS2 — CID 6407588

IUPAC2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C27H21N5OS2/c1-18-12-14-19(15-13-18)22-16-34-26(28-22)29-23(33)17-35-27-30-24(20-8-4-2-5-9-20)25(31-32-27)21-10-6-3-7-11-21/h2-16H,17H2,1H3,(H,28,29,33)
InChIKeyUTJNEIBVLJSPHM-UHFFFAOYSA-N
MW495.63 g/mol
LogP6.37
Rot. Bonds7

About 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide

2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 6407588) has the molecular formula C27H21N5OS2 and a molecular weight of 495.63 g/mol. Its IUPAC name is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID6407588
Molecular FormulaC27H21N5OS2
Molecular Weight495.63 g/mol
Exact Mass495.12
IUPAC Name2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)n2)cc1
InChIInChI=1S/C27H21N5OS2/c1-18-12-14-19(15-13-18)22-16-34-26(28-22)29-23(33)17-35-27-30-24(20-8-4-2-5-9-20)25(31-32-27)21-10-6-3-7-11-21/h2-16H,17H2,1H3,(H,28,29,33)
InChIKeyUTJNEIBVLJSPHM-UHFFFAOYSA-N
XLogP6.37
TPSA80.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.63
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide (CID 6407588) is 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide is Cc1ccc(-c2csc(NC(=O)CSc3nnc(-c4ccccc4)c(-c4ccccc4)n3)n2)cc1.
What is the InChIKey of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is UTJNEIBVLJSPHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N5OS2/c1-18-12-14-19(15-13-18)22-16-34-26(28-22)29-23(33)17-35-27-30-24(20-8-4-2-5-9-20)25(31-32-27)21-10-6-3-7-11-21/h2-16H,17H2,1H3,(H,28,29,33).
What are the key properties of 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 495.63 g/mol, XLogP of 6.37, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 6407588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).