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

C25H20ClN5OS — CID 2893765

IUPACN-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1)Nc1ccc(Cl)cc1
InChIInChI=1S/C25H20ClN5OS/c26-18-10-12-19(13-11-18)27-22(32)16-33-25-28-24-23(29-30-25)20-8-4-5-9-21(20)31(24)15-14-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,27,32)
InChIKeyRUDNZTZGNLKMCZ-UHFFFAOYSA-N
MW473.99 g/mol
LogP5.61
Rot. Bonds7

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

N-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide (PubChem CID 2893765) has the molecular formula C25H20ClN5OS and a molecular weight of 473.99 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
PubChem CID2893765
Molecular FormulaC25H20ClN5OS
Molecular Weight473.99 g/mol
Exact Mass473.11
IUPAC NameN-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
SMILESO=C(CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1)Nc1ccc(Cl)cc1
InChIInChI=1S/C25H20ClN5OS/c26-18-10-12-19(13-11-18)27-22(32)16-33-25-28-24-23(29-30-25)20-8-4-5-9-21(20)31(24)15-14-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,27,32)
InChIKeyRUDNZTZGNLKMCZ-UHFFFAOYSA-N
XLogP5.61
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.99
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone
CID 6412469
N-(1,3-benzothiazol-2-yl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 2894357
N-(4-benzoylphenyl)-2-[(5-ethyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 23832808
N-(furan-2-ylmethyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide
CID 2894276
2-[[5-[(3-chlorophenyl)methyl]-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]-N-(2-phenylethyl)acetamide
CID 6413972
1-morpholin-4-yl-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]ethanone
CID 5292061
N-(3,5-dimethoxyphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43056333
2-[(5-benzyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]-N-(3-methylbutan-2-yl)acetamide
CID 42737576
3-(2-methylpropylsulfanyl)-5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indole
CID 6415067
2-[3-[2-(3-bromoanilino)-2-oxoethyl]sulfanyl-[1,2,4]triazino[5,6-b]indol-5-yl]acetic acid
CID 5292656
N-(2,6-dichloro-3-methylphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 43056331
N-(3-methoxyphenyl)-2-[(5-propyl-[1,2,4]triazino[5,6-b]indol-3-yl)sulfanyl]acetamide
CID 41316068

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide (CID 2893765) is N-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide is O=C(CSc1nnc2c3ccccc3n(CCc3ccccc3)c2n1)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide?
The InChIKey is RUDNZTZGNLKMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5OS/c26-18-10-12-19(13-11-18)27-22(32)16-33-25-28-24-23(29-30-25)20-8-4-5-9-21(20)31(24)15-14-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,27,32).
What are the key properties of N-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide has a molecular weight of 473.99 g/mol, XLogP of 5.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[5-(2-phenylethyl)-[1,2,4]triazino[5,6-b]indol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2893765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).