N-(3-chloro-4-methylphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

C19H16ClN5OS — CID 6411063

IUPACN-(3-chloro-4-methylphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESCc1ccc2[nH]c3nc(SCC(=O)Nc4ccc(C)c(Cl)c4)nnc3c2c1
InChIInChI=1S/C19H16ClN5OS/c1-10-3-6-15-13(7-10)17-18(22-15)23-19(25-24-17)27-9-16(26)21-12-5-4-11(2)14(20)8-12/h3-8H,9H2,1-2H3,(H,21,26)(H,22,23,25)
InChIKeySBWCSGINEWMPHH-UHFFFAOYSA-N
MW397.89 g/mol
LogP4.51
Rot. Bonds4

About N-(3-chloro-4-methylphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide

N-(3-chloro-4-methylphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (PubChem CID 6411063) has the molecular formula C19H16ClN5OS and a molecular weight of 397.89 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
PubChem CID6411063
Molecular FormulaC19H16ClN5OS
Molecular Weight397.89 g/mol
Exact Mass397.08
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
SMILESCc1ccc2[nH]c3nc(SCC(=O)Nc4ccc(C)c(Cl)c4)nnc3c2c1
InChIInChI=1S/C19H16ClN5OS/c1-10-3-6-15-13(7-10)17-18(22-15)23-19(25-24-17)27-9-16(26)21-12-5-4-11(2)14(20)8-12/h3-8H,9H2,1-2H3,(H,21,26)(H,22,23,25)
InChIKeySBWCSGINEWMPHH-UHFFFAOYSA-N
XLogP4.51
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methylphenyl)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 6403233
N-(2-chlorophenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813210
N-(3-fluoro-4-methylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6413845
2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 6411141
N-(3,5-dimethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 8917103
N-(2-ethoxyphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43813205
N-(1,3-benzodioxol-5-yl)-2-[(8-chloro-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 44753343
N-(2,5-dimethylphenyl)-2-[(6,8-dimethyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 6402949
N-(3-chloro-4-methylphenyl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetamide
CID 808918
2-[(8-bromo-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 43813305
N-pyridin-4-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 6407275
N-[(3E)-2-(difluoromethyl)hexa-1,3,5-trien-3-yl]-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 176685408

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide (CID 6411063) is N-(3-chloro-4-methylphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is Cc1ccc2[nH]c3nc(SCC(=O)Nc4ccc(C)c(Cl)c4)nnc3c2c1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
The InChIKey is SBWCSGINEWMPHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5OS/c1-10-3-6-15-13(7-10)17-18(22-15)23-19(25-24-17)27-9-16(26)21-12-5-4-11(2)14(20)8-12/h3-8H,9H2,1-2H3,(H,21,26)(H,22,23,25).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide has a molecular weight of 397.89 g/mol, XLogP of 4.51, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[(8-methyl-5H-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 6411063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).