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

C25H21ClN4O2S — CID 6416597

IUPACN-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C25H21ClN4O2S/c1-16-13-20(21(32-2)14-19(16)26)27-22(31)15-33-25-28-23(17-9-5-3-6-10-17)24(29-30-25)18-11-7-4-8-12-18/h3-14H,15H2,1-2H3,(H,27,31)
InChIKeyBYXCLCQVERBUFE-UHFFFAOYSA-N
MW476.99 g/mol
LogP5.91
Rot. Bonds7

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

N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide (PubChem CID 6416597) has the molecular formula C25H21ClN4O2S and a molecular weight of 476.99 g/mol. Its IUPAC name is N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
PubChem CID6416597
Molecular FormulaC25H21ClN4O2S
Molecular Weight476.99 g/mol
Exact Mass476.11
IUPAC NameN-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1
InChIInChI=1S/C25H21ClN4O2S/c1-16-13-20(21(32-2)14-19(16)26)27-22(31)15-33-25-28-23(17-9-5-3-6-10-17)24(29-30-25)18-11-7-4-8-12-18/h3-14H,15H2,1-2H3,(H,27,31)
InChIKeyBYXCLCQVERBUFE-UHFFFAOYSA-N
XLogP5.91
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.99
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide with MolForge

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Related Compounds

N-(5-chloro-2-methoxyphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6416594
N-(4-chloro-2-methoxy-5-methylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 2088056
N-(4-chloro-2-methoxy-5-methylphenyl)-2-phenylsulfanylacetamide
CID 895197
2-[[2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetyl]amino]-N-(2-methoxy-5-methylphenyl)acetamide
CID 16533838
N-(5-chloro-2-methoxyphenyl)-3-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 23804204
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(4-phenyl-1,3-thiazol-2-yl)sulfanyl]acetamide
CID 3515745
N-(4-chloro-2-methoxy-5-methylphenyl)-2-naphthalen-2-ylsulfanylacetamide
CID 7402984
N-(4-chloro-2-fluorophenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide
CID 6416583
2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]-N-(2-ethoxyphenyl)acetamide
CID 3151668
2-[[5,6-bis(furan-2-yl)-1,2,4-triazin-3-yl]sulfanyl]-N-(5-chloro-2,4-dimethoxyphenyl)acetamide
CID 6403399
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 2465552
2-[[4-amino-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-chloro-2-methoxy-5-methylphenyl)acetamide
CID 4310201

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide (CID 6416597) is N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide is COc1cc(Cl)c(C)cc1NC(=O)CSc1nnc(-c2ccccc2)c(-c2ccccc2)n1.
What is the InChIKey of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide?
The InChIKey is BYXCLCQVERBUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN4O2S/c1-16-13-20(21(32-2)14-19(16)26)27-22(31)15-33-25-28-23(17-9-5-3-6-10-17)24(29-30-25)18-11-7-4-8-12-18/h3-14H,15H2,1-2H3,(H,27,31).
What are the key properties of N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide?
N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide has a molecular weight of 476.99 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-2-methoxy-5-methylphenyl)-2-[(5,6-diphenyl-1,2,4-triazin-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 6416597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).