N-(4-chlorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide

C19H16ClN5OS — CID 23743121

IUPACN-(4-chlorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
SMILESCCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN5OS/c1-2-15(18(26)21-12-9-7-11(20)8-10-12)27-19-23-17-16(24-25-19)13-5-3-4-6-14(13)22-17/h3-10,15H,2H2,1H3,(H,21,26)(H,22,23,25)
InChIKeyPVQDQSUYZYLVJM-UHFFFAOYSA-N
MW397.89 g/mol
LogP4.67
Rot. Bonds5

About N-(4-chlorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide

N-(4-chlorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide (PubChem CID 23743121) has the molecular formula C19H16ClN5OS and a molecular weight of 397.89 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
PubChem CID23743121
Molecular FormulaC19H16ClN5OS
Molecular Weight397.89 g/mol
Exact Mass397.08
IUPAC NameN-(4-chlorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
SMILESCCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C19H16ClN5OS/c1-2-15(18(26)21-12-9-7-11(20)8-10-12)27-19-23-17-16(24-25-19)13-5-3-4-6-14(13)22-17/h3-10,15H,2H2,1H3,(H,21,26)(H,22,23,25)
InChIKeyPVQDQSUYZYLVJM-UHFFFAOYSA-N
XLogP4.67
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.89
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(4-acetamidophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 51389170
N-pyridin-4-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 23858565
N-(2-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 70963941
N-pyridin-2-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 23914439
2-[2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanoylamino]benzamide
CID 23942416
(2R)-N-(4-ethylphenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 8916421
(2R)-N-(4-phenyl-1,3-thiazol-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 6403704
N-pyridin-4-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanamide
CID 23998335
(2S)-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide
CID 6407729
1-phenoxazin-10-yl-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butan-1-one
CID 118222002
ethyl 2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)propanoate
CID 19204589
N-[4-[(2S)-butan-2-yl]phenyl]-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)acetamide
CID 8917167

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide?
The IUPAC name of N-(4-chlorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide (CID 23743121) is N-(4-chlorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide?
The canonical SMILES for N-(4-chlorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide is CCC(Sc1nnc2c(n1)[nH]c1ccccc12)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide?
The InChIKey is PVQDQSUYZYLVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5OS/c1-2-15(18(26)21-12-9-7-11(20)8-10-12)27-19-23-17-16(24-25-19)13-5-3-4-6-14(13)22-17/h3-10,15H,2H2,1H3,(H,21,26)(H,22,23,25).
What are the key properties of N-(4-chlorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide?
N-(4-chlorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide has a molecular weight of 397.89 g/mol, XLogP of 4.67, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-(5H-[1,2,4]triazino[5,6-b]indol-3-ylsulfanyl)butanamide is sourced from PubChem (CID 23743121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).