2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

C21H19N5OS2 — CID 647059

IUPAC2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C21H19N5OS2/c1-26-19(12-22-20-23-17(13-28-20)15-8-4-2-5-9-15)24-25-21(26)29-14-18(27)16-10-6-3-7-11-16/h2-11,13H,12,14H2,1H3,(H,22,23)
InChIKeyXGGUGBDPKPNNFT-UHFFFAOYSA-N
MW421.55 g/mol
LogP4.53
Rot. Bonds8

About 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone

2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (PubChem CID 647059) has the molecular formula C21H19N5OS2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.

Molecular Properties

Compound Name2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
PubChem CID647059
Molecular FormulaC21H19N5OS2
Molecular Weight421.55 g/mol
Exact Mass421.10
IUPAC Name2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone
SMILESCn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)c1ccccc1
InChIInChI=1S/C21H19N5OS2/c1-26-19(12-22-20-23-17(13-28-20)15-8-4-2-5-9-15)24-25-21(26)29-14-18(27)16-10-6-3-7-11-16/h2-11,13H,12,14H2,1H3,(H,22,23)
InChIKeyXGGUGBDPKPNNFT-UHFFFAOYSA-N
XLogP4.53
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The IUPAC name of 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone (CID 647059) is 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone.
What is the SMILES notation for 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The canonical SMILES for 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is Cn1c(CNc2nc(-c3ccccc3)cs2)nnc1SCC(=O)c1ccccc1.
What is the InChIKey of 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
The InChIKey is XGGUGBDPKPNNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5OS2/c1-26-19(12-22-20-23-17(13-28-20)15-8-4-2-5-9-15)24-25-21(26)29-14-18(27)16-10-6-3-7-11-16/h2-11,13H,12,14H2,1H3,(H,22,23).
What are the key properties of 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone?
2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone has a molecular weight of 421.55 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-methyl-5-[[(4-phenyl-1,3-thiazol-2-yl)amino]methyl]-1,2,4-triazol-3-yl]sulfanyl]-1-phenylethanone is sourced from PubChem (CID 647059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).