2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylphenyl)acetamide

C21H18N4OS2 — CID 46661707

IUPAC2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylphenyl)acetamide
SMILESCn1c(SCC(=O)Nc2ccc(-c3ccccc3)cc2)nnc1-c1cccs1
InChIInChI=1S/C21H18N4OS2/c1-25-20(18-8-5-13-27-18)23-24-21(25)28-14-19(26)22-17-11-9-16(10-12-17)15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H,22,26)
InChIKeyHXGKPVREZPJDHU-UHFFFAOYSA-N
MW406.54 g/mol
LogP4.94
Rot. Bonds6

About 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylphenyl)acetamide

2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylphenyl)acetamide (PubChem CID 46661707) has the molecular formula C21H18N4OS2 and a molecular weight of 406.54 g/mol. Its IUPAC name is 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylphenyl)acetamide
PubChem CID46661707
Molecular FormulaC21H18N4OS2
Molecular Weight406.54 g/mol
Exact Mass406.09
IUPAC Name2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylphenyl)acetamide
SMILESCn1c(SCC(=O)Nc2ccc(-c3ccccc3)cc2)nnc1-c1cccs1
InChIInChI=1S/C21H18N4OS2/c1-25-20(18-8-5-13-27-18)23-24-21(25)28-14-19(26)22-17-11-9-16(10-12-17)15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H,22,26)
InChIKeyHXGKPVREZPJDHU-UHFFFAOYSA-N
XLogP4.94
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.54
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]-3-phenylpropanamide
CID 1439442
N-(4-ethylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071879
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
4-fluoro-N-[4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439450
N-(2-methylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1155258
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(5-propan-2-yl-1,3-oxazol-2-yl)phenyl]acetamide
CID 86963595
N-(2,6-dimethylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071883
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 24572485
N-[4-methyl-3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]propanamide
CID 1439508
N-[3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide
CID 5018636
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2473025
N-(1H-indazol-6-yl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1248857

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylphenyl)acetamide?
The IUPAC name of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylphenyl)acetamide (CID 46661707) is 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylphenyl)acetamide.
What is the SMILES notation for 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylphenyl)acetamide?
The canonical SMILES for 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylphenyl)acetamide is Cn1c(SCC(=O)Nc2ccc(-c3ccccc3)cc2)nnc1-c1cccs1.
What is the InChIKey of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylphenyl)acetamide?
The InChIKey is HXGKPVREZPJDHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS2/c1-25-20(18-8-5-13-27-18)23-24-21(25)28-14-19(26)22-17-11-9-16(10-12-17)15-6-3-2-4-7-15/h2-13H,14H2,1H3,(H,22,26).
What are the key properties of 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylphenyl)acetamide?
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylphenyl)acetamide has a molecular weight of 406.54 g/mol, XLogP of 4.94, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylphenyl)acetamide is sourced from PubChem (CID 46661707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).