N-(2,6-dimethylphenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C22H28N6OS2 — CID 3170193

IUPACN-(2,6-dimethylphenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCn1c(CSc2nc(C)cc(C)n2)nnc1SC(C)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C22H28N6OS2/c1-7-28-18(12-30-21-23-15(4)11-16(5)24-21)26-27-22(28)31-17(6)20(29)25-19-13(2)9-8-10-14(19)3/h8-11,17H,7,12H2,1-6H3,(H,25,29)
InChIKeyKHWGJTPVAMPHGQ-UHFFFAOYSA-N
MW456.64 g/mol
LogP4.73
Rot. Bonds8

About N-(2,6-dimethylphenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide

N-(2,6-dimethylphenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 3170193) has the molecular formula C22H28N6OS2 and a molecular weight of 456.64 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(2,6-dimethylphenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID3170193
Molecular FormulaC22H28N6OS2
Molecular Weight456.64 g/mol
Exact Mass456.18
IUPAC NameN-(2,6-dimethylphenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCn1c(CSc2nc(C)cc(C)n2)nnc1SC(C)C(=O)Nc1c(C)cccc1C
InChIInChI=1S/C22H28N6OS2/c1-7-28-18(12-30-21-23-15(4)11-16(5)24-21)26-27-22(28)31-17(6)20(29)25-19-13(2)9-8-10-14(19)3/h8-11,17H,7,12H2,1-6H3,(H,25,29)
InChIKeyKHWGJTPVAMPHGQ-UHFFFAOYSA-N
XLogP4.73
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.64
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-(2,6-dimethylphenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

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Related Compounds

(2R)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8959853
2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 55418652
(2R)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,4,6-trimethylphenyl)propanamide
CID 2586468
N-(4-chloro-2-methylphenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2012491
2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 3146088
(2S)-N-(2,6-dimethylphenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 864861
(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(2,6-dimethylanilino)-2-oxoethyl]propanamide
CID 8724162
(2R)-2-[(4-ethyl-5-morpholin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 8838428
(2R)-2-[[5-benzyl-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 8885936
N-(3-cyano-4,5-dimethylthiophen-2-yl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21013550
(2R)-N-(2,6-dimethylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 1375456
2-[[4-ethyl-5-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)propanamide
CID 78628379

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(2,6-dimethylphenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 3170193) is N-(2,6-dimethylphenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCn1c(CSc2nc(C)cc(C)n2)nnc1SC(C)C(=O)Nc1c(C)cccc1C.
What is the InChIKey of N-(2,6-dimethylphenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is KHWGJTPVAMPHGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6OS2/c1-7-28-18(12-30-21-23-15(4)11-16(5)24-21)26-27-22(28)31-17(6)20(29)25-19-13(2)9-8-10-14(19)3/h8-11,17H,7,12H2,1-6H3,(H,25,29).
What are the key properties of N-(2,6-dimethylphenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(2,6-dimethylphenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 456.64 g/mol, XLogP of 4.73, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-dimethylphenyl)-2-[[5-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 3170193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).