N-[2-[3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]benzamide

C26H23N5O3S — CID 135969735

IUPACN-[2-[3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]benzamide
SMILESCc1ccccc1NC(=O)C(C)Sc1nnc(-c2ccccc2NC(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C26H23N5O3S/c1-16-10-6-8-14-20(16)27-23(32)17(2)35-26-29-25(34)22(30-31-26)19-13-7-9-15-21(19)28-24(33)18-11-4-3-5-12-18/h3-15,17H,1-2H3,(H,27,32)(H,28,33)(H,29,31,34)
InChIKeyHGMQXGIZHWIUOD-UHFFFAOYSA-N
MW485.57 g/mol
LogP4.51
Rot. Bonds7

About N-[2-[3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]benzamide

N-[2-[3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]benzamide (PubChem CID 135969735) has the molecular formula C26H23N5O3S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-[2-[3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]benzamide.

Molecular Properties

Compound NameN-[2-[3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]benzamide
PubChem CID135969735
Molecular FormulaC26H23N5O3S
Molecular Weight485.57 g/mol
Exact Mass485.15
IUPAC NameN-[2-[3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]benzamide
SMILESCc1ccccc1NC(=O)C(C)Sc1nnc(-c2ccccc2NC(=O)c2ccccc2)c(=O)[nH]1
InChIInChI=1S/C26H23N5O3S/c1-16-10-6-8-14-20(16)27-23(32)17(2)35-26-29-25(34)22(30-31-26)19-13-7-9-15-21(19)28-24(33)18-11-4-3-5-12-18/h3-15,17H,1-2H3,(H,27,32)(H,28,33)(H,29,31,34)
InChIKeyHGMQXGIZHWIUOD-UHFFFAOYSA-N
XLogP4.51
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-[3-[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide
CID 136777231
(2S)-2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2-ethylphenyl)propanamide
CID 136777251
N-(2-methylphenyl)-2-[[6-[5-methyl-2-(propanoylamino)phenyl]-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]propanamide
CID 135969666
(2R)-2-[[6-(2-acetamidophenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]propanamide
CID 136776780
(2S)-2-[[5-oxo-6-[2-(propanoylamino)phenyl]-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 136919268
N-[2-[3-[(2R)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide
CID 136777203
N-[2-[3-[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]-2-methylpropanamide
CID 136777244
N-(2,6-dimethylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 136687757
N-(3-chloro-2-methylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 136687702
(2R)-2-[[6-(2-acetamido-3-methylphenyl)-5-oxo-4H-1,2,4-triazin-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 136702343
(2R)-2-[(5-cyano-6-oxo-4-phenyl-1H-pyrimidin-2-yl)sulfanyl]-N-(2-methylphenyl)propanamide
CID 136783780
2-[(6-methyl-5-oxo-4H-1,2,4-triazin-3-yl)sulfanyl]-N-phenylpropanamide
CID 135417581

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]benzamide?
The IUPAC name of N-[2-[3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]benzamide (CID 135969735) is N-[2-[3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]benzamide.
What is the SMILES notation for N-[2-[3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]benzamide?
The canonical SMILES for N-[2-[3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]benzamide is Cc1ccccc1NC(=O)C(C)Sc1nnc(-c2ccccc2NC(=O)c2ccccc2)c(=O)[nH]1.
What is the InChIKey of N-[2-[3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]benzamide?
The InChIKey is HGMQXGIZHWIUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N5O3S/c1-16-10-6-8-14-20(16)27-23(32)17(2)35-26-29-25(34)22(30-31-26)19-13-7-9-15-21(19)28-24(33)18-11-4-3-5-12-18/h3-15,17H,1-2H3,(H,27,32)(H,28,33)(H,29,31,34).
What are the key properties of N-[2-[3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]benzamide?
N-[2-[3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]benzamide has a molecular weight of 485.57 g/mol, XLogP of 4.51, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[1-(2-methylanilino)-1-oxopropan-2-yl]sulfanyl-5-oxo-4H-1,2,4-triazin-6-yl]phenyl]benzamide is sourced from PubChem (CID 135969735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).