N-(3-chloro-4-methylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide

C14H12ClN5O2S2 — CID 7202430

IUPACN-(3-chloro-4-methylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1Cl
InChIInChI=1S/C14H12ClN5O2S2/c1-7-3-4-9(5-10(7)15)16-11(21)6-23-14-19-20-12(22)8(2)17-18-13(20)24-14/h3-5H,6H2,1-2H3,(H,16,21)
InChIKeyPSHBSRHXXRUBBD-UHFFFAOYSA-N
MW381.87 g/mol
LogP2.55
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide

N-(3-chloro-4-methylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide (PubChem CID 7202430) has the molecular formula C14H12ClN5O2S2 and a molecular weight of 381.87 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
PubChem CID7202430
Molecular FormulaC14H12ClN5O2S2
Molecular Weight381.87 g/mol
Exact Mass381.01
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1Cl
InChIInChI=1S/C14H12ClN5O2S2/c1-7-3-4-9(5-10(7)15)16-11(21)6-23-14-19-20-12(22)8(2)17-18-13(20)24-14/h3-5H,6H2,1-2H3,(H,16,21)
InChIKeyPSHBSRHXXRUBBD-UHFFFAOYSA-N
XLogP2.55
TPSA89.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.87
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(6-methyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 135419165
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 7196636
2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-(2-methylphenyl)acetamide
CID 7197225
N-(3-chlorophenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
CID 7197229
2-[(4-amino-6-oxo-1,6-dihydropyrimidin-2-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 135433174
N-(3-chloro-4-methylphenyl)-2-((8-oxo-5,6,7,8-tetrahydro-[1,3,4]thiadiazolo[3,2-a][1,3]diazepin-2-yl)thio)acetamide
CID 2158344
2-[(4-amino-6-methyl-5-oxo-1,2,4-triazin-3-yl)sulfanyl]-N-(3-chloro-4-methylphenyl)acetamide
CID 4589322
S-(2-((3-chloro-4-methylphenyl)amino)-2-oxoethyl) carbamothioate
CID 873495
3-(3-Chloro-4-methylphenyl)-2-imino-1,3-thiazolidin-4-one
CID 1239269
N-(4-chlorophenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide
CID 7197230
2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 7202435
2-((6-benzyl-5-oxo-4,5-dihydro-1,2,4-triazin-3-yl)thio)-N-(3-chloro-4-methylphenyl)acetamide
CID 135686563

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide (CID 7202430) is N-(3-chloro-4-methylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nn3c(=O)c(C)nnc3s2)cc1Cl.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide?
The InChIKey is PSHBSRHXXRUBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O2S2/c1-7-3-4-9(5-10(7)15)16-11(21)6-23-14-19-20-12(22)8(2)17-18-13(20)24-14/h3-5H,6H2,1-2H3,(H,16,21).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide has a molecular weight of 381.87 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[(3-methyl-4-oxo-[1,3,4]thiadiazolo[2,3-c][1,2,4]triazin-7-yl)sulfanyl]acetamide is sourced from PubChem (CID 7202430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).