2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide

C22H21N5OS2 — CID 2201624

IUPAC2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccccc1
InChIInChI=1S/C22H21N5OS2/c1-3-27-20(17-7-5-4-6-8-17)25-26-22(27)30-14-19(28)24-21-23-18(13-29-21)16-11-9-15(2)10-12-16/h4-13H,3,14H2,1-2H3,(H,23,24,28)
InChIKeyUTFVXGVAURQZFD-UHFFFAOYSA-N
MW435.58 g/mol
LogP5.13
Rot. Bonds7

About 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide

2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide (PubChem CID 2201624) has the molecular formula C22H21N5OS2 and a molecular weight of 435.58 g/mol. Its IUPAC name is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide.

Molecular Properties

Compound Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
PubChem CID2201624
Molecular FormulaC22H21N5OS2
Molecular Weight435.58 g/mol
Exact Mass435.12
IUPAC Name2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide
SMILESCCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccccc1
InChIInChI=1S/C22H21N5OS2/c1-3-27-20(17-7-5-4-6-8-17)25-26-22(27)30-14-19(28)24-21-23-18(13-29-21)16-11-9-15(2)10-12-16/h4-13H,3,14H2,1-2H3,(H,23,24,28)
InChIKeyUTFVXGVAURQZFD-UHFFFAOYSA-N
XLogP5.13
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.58
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenyl-1,3-thiazol-2-yl)acetamide
CID 861927
N-(3-phenyl-1,2,4-thiadiazol-5-yl)-3-[(5-phenyl[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl)thio]propanamide
CID 3245845
2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)acetamide
CID 1155032
2-(4-Butyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-(4-methyl-thiazol-2-yl)-acetamide
CID 648616
N-(4-Methyl-thiazol-2-yl)-2-(4-propyl-5-pyridin-3-yl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 650828
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-{[4-ethyl-5-(pyridin-3-yl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 653401
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(1,3-thiazol-2-yl)acetamide
CID 865398
2-[(5-benzyl-4-ethyl-4H-1,2,4-triazol-3-yl)thio]-N-(5-phenyl-1,3,4-thiadiazol-2-yl)acetamide
CID 1250910
2-{[4-amino-5-(4-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-(1,3-thiazol-2-yl)acetamide
CID 1815686
{4-Methyl-5-[(4-phenyl-thiazol-2-ylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetic acid isopropyl ester
CID 653477
1-(4-Benzyl-piperazin-1-yl)-2-(5-phenyl-thiazolo[2,3-c][1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 645655
2-{4-Methyl-5-[(4-phenyl-thiazol-2-ylamino)-methyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-1-phenyl-ethanone
CID 647059

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The IUPAC name of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide (CID 2201624) is 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide.
What is the SMILES notation for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The canonical SMILES for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide is CCn1c(SCC(=O)Nc2nc(-c3ccc(C)cc3)cs2)nnc1-c1ccccc1.
What is the InChIKey of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
The InChIKey is UTFVXGVAURQZFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5OS2/c1-3-27-20(17-7-5-4-6-8-17)25-26-22(27)30-14-19(28)24-21-23-18(13-29-21)16-11-9-15(2)10-12-16/h4-13H,3,14H2,1-2H3,(H,23,24,28).
What are the key properties of 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide?
2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide has a molecular weight of 435.58 g/mol, XLogP of 5.13, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]acetamide is sourced from PubChem (CID 2201624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).