2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide

C27H25ClN4O3S — CID 23942539

IUPAC2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)Nc3cccc(Cl)c3C)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H25ClN4O3S/c1-16-22(28)6-5-7-23(16)29-26(33)17(2)36-27-30-24(18-8-12-20(34-3)13-9-18)25(31-32-27)19-10-14-21(35-4)15-11-19/h5-15,17H,1-4H3,(H,29,33)
InChIKeyUIMULGDFOJEIIQ-UHFFFAOYSA-N
MW521.04 g/mol
LogP6.30
Rot. Bonds8

About 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide

2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide (PubChem CID 23942539) has the molecular formula C27H25ClN4O3S and a molecular weight of 521.04 g/mol. Its IUPAC name is 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
PubChem CID23942539
Molecular FormulaC27H25ClN4O3S
Molecular Weight521.04 g/mol
Exact Mass520.13
IUPAC Name2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide
SMILESCOc1ccc(-c2nnc(SC(C)C(=O)Nc3cccc(Cl)c3C)nc2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H25ClN4O3S/c1-16-22(28)6-5-7-23(16)29-26(33)17(2)36-27-30-24(18-8-12-20(34-3)13-9-18)25(31-32-27)19-10-14-21(35-4)15-11-19/h5-15,17H,1-4H3,(H,29,33)
InChIKeyUIMULGDFOJEIIQ-UHFFFAOYSA-N
XLogP6.30
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.04
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S)-N-(3-chloro-2-methylphenyl)-2-(4-methoxyphenyl)sulfanylpropanamide
CID 27971654
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]propanamide
CID 23998442
N-(3-chloro-2-methylphenyl)-2-[(5-oxo-6-phenyl-4H-1,2,4-triazin-3-yl)sulfanyl]propanamide
CID 136687702
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-[4-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]propanamide
CID 25038020
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-4-methylphenyl)butanamide
CID 23772254
(2R)-N-(3-chloro-2-methylphenyl)-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]propanamide
CID 8888554
(2R)-2-[[5,6-bis(4-methylphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-carbamoylpropanamide
CID 7351654
(2S)-N-(3-chloro-2-methylphenyl)-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 2224879
6-N-(3-chloro-2-methylphenyl)-2-N-(4-methoxyphenyl)pyridine-2,6-dicarboxamide
CID 109100872
(2R)-N-(3-chloro-2-methylphenyl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40679669
N-(3-chloro-2-methylphenyl)-2-methylpropanamide
CID 2057455
(2R)-N-(3-chloro-2-methylphenyl)-2-[[5-(2-methylpropylsulfanyl)-1,3,4-thiadiazol-2-yl]sulfanyl]propanamide
CID 8934884

Frequently Asked Questions

What is the IUPAC name of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide?
The IUPAC name of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide (CID 23942539) is 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide.
What is the SMILES notation for 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide?
The canonical SMILES for 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide is COc1ccc(-c2nnc(SC(C)C(=O)Nc3cccc(Cl)c3C)nc2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide?
The InChIKey is UIMULGDFOJEIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN4O3S/c1-16-22(28)6-5-7-23(16)29-26(33)17(2)36-27-30-24(18-8-12-20(34-3)13-9-18)25(31-32-27)19-10-14-21(35-4)15-11-19/h5-15,17H,1-4H3,(H,29,33).
What are the key properties of 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide?
2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide has a molecular weight of 521.04 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5,6-bis(4-methoxyphenyl)-1,2,4-triazin-3-yl]sulfanyl]-N-(3-chloro-2-methylphenyl)propanamide is sourced from PubChem (CID 23942539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).