2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-cyclohexylacetamide

C24H24ClN5OS — CID 42737699

IUPAC2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-cyclohexylacetamide
SMILESO=C(CSc1nnc2c3ccccc3n(Cc3cccc(Cl)c3)c2n1)NC1CCCCC1
InChIInChI=1S/C24H24ClN5OS/c25-17-8-6-7-16(13-17)14-30-20-12-5-4-11-19(20)22-23(30)27-24(29-28-22)32-15-21(31)26-18-9-2-1-3-10-18/h4-8,11-13,18H,1-3,9-10,14-15H2,(H,26,31)
InChIKeyALKYDLNTFDUVHA-UHFFFAOYSA-N
MW466.01 g/mol
LogP5.22
Rot. Bonds6

About 2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-cyclohexylacetamide

2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-cyclohexylacetamide (PubChem CID 42737699) has the molecular formula C24H24ClN5OS and a molecular weight of 466.01 g/mol. Its IUPAC name is 2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-cyclohexylacetamide.

Molecular Properties

Compound Name2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-cyclohexylacetamide
PubChem CID42737699
Molecular FormulaC24H24ClN5OS
Molecular Weight466.01 g/mol
Exact Mass465.14
IUPAC Name2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-cyclohexylacetamide
SMILESO=C(CSc1nnc2c3ccccc3n(Cc3cccc(Cl)c3)c2n1)NC1CCCCC1
InChIInChI=1S/C24H24ClN5OS/c25-17-8-6-7-16(13-17)14-30-20-12-5-4-11-19(20)22-23(30)27-24(29-28-22)32-15-21(31)26-18-9-2-1-3-10-18/h4-8,11-13,18H,1-3,9-10,14-15H2,(H,26,31)
InChIKeyALKYDLNTFDUVHA-UHFFFAOYSA-N
XLogP5.22
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.01
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-2-[[5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 42737609
2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 6413972
N-(1,3-benzodioxol-5-ylmethyl)-2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 42737720
N-cyclopropyl-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 6409263
N-benzyl-5-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]pentanamide
CID 42737724
2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-[5-(diethylamino)pentan-2-yl]acetamide
CID 42737717
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42737576
N-cyclohexyl-4-[[8-fluoro-5-[(4-fluorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]butanamide
CID 42739193
N-(3,3-diphenylpropyl)-2-[[5-[(3-methylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 42658309
2-[5-[(3-chlorophenyl)methyl]-4-oxopyridazino[4,5-b]indol-3-yl]-N-cyclopentylacetamide
CID 20892259
2-[(8-bromo-5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-cycloheptylacetamide
CID 126843718
N-tert-butyl-2-[[5-[(4-tert-butylphenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 42737955

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The IUPAC name of 2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-cyclohexylacetamide (CID 42737699) is 2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-cyclohexylacetamide.
What is the SMILES notation for 2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The canonical SMILES for 2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-cyclohexylacetamide is O=C(CSc1nnc2c3ccccc3n(Cc3cccc(Cl)c3)c2n1)NC1CCCCC1.
What is the InChIKey of 2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-cyclohexylacetamide?
The InChIKey is ALKYDLNTFDUVHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN5OS/c25-17-8-6-7-16(13-17)14-30-20-12-5-4-11-19(20)22-23(30)27-24(29-28-22)32-15-21(31)26-18-9-2-1-3-10-18/h4-8,11-13,18H,1-3,9-10,14-15H2,(H,26,31).
What are the key properties of 2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-cyclohexylacetamide?
2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-cyclohexylacetamide has a molecular weight of 466.01 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-cyclohexylacetamide is sourced from PubChem (CID 42737699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).