2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

C21H17ClN4OS2 — CID 41422213

IUPAC2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)NCc1cccs1
InChIInChI=1S/C21H17ClN4OS2/c22-16-8-10-17(11-9-16)26-20(15-5-2-1-3-6-15)24-25-21(26)29-14-19(27)23-13-18-7-4-12-28-18/h1-12H,13-14H2,(H,23,27)
InChIKeyMLBPEBONFURHQI-UHFFFAOYSA-N
MW440.98 g/mol
LogP5.06
Rot. Bonds7

About 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide

2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (PubChem CID 41422213) has the molecular formula C21H17ClN4OS2 and a molecular weight of 440.98 g/mol. Its IUPAC name is 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
PubChem CID41422213
Molecular FormulaC21H17ClN4OS2
Molecular Weight440.98 g/mol
Exact Mass440.05
IUPAC Name2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
SMILESO=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)NCc1cccs1
InChIInChI=1S/C21H17ClN4OS2/c22-16-8-10-17(11-9-16)26-20(15-5-2-1-3-6-15)24-25-21(26)29-14-19(27)23-13-18-7-4-12-28-18/h1-12H,13-14H2,(H,23,27)
InChIKeyMLBPEBONFURHQI-UHFFFAOYSA-N
XLogP5.06
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.98
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-(4-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 112782231
N-benzyl-2-[[4,5-bis(4-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126104545
2-[[5-(4-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethylcarbamoyl)acetamide
CID 46821378
2-[[5-(3-chlorophenyl)-4-(4-ethoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 2465495
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(thiophen-2-ylmethyl)acetamide
CID 3612919
2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 4799530
2-[[4-(2-chlorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3712251
2-[[4-(3,4-dimethylphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3214580
N-(1-adamantylmethyl)-2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4830155
2-[(5-benzyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 42414904
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(thiophen-2-ylmethyl)acetamide
CID 3214391
2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-thiophen-2-ylethyl)acetamide
CID 17431064

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The IUPAC name of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide (CID 41422213) is 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide.
What is the SMILES notation for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The canonical SMILES for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is O=C(CSc1nnc(-c2ccccc2)n1-c1ccc(Cl)cc1)NCc1cccs1.
What is the InChIKey of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
The InChIKey is MLBPEBONFURHQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4OS2/c22-16-8-10-17(11-9-16)26-20(15-5-2-1-3-6-15)24-25-21(26)29-14-19(27)23-13-18-7-4-12-28-18/h1-12H,13-14H2,(H,23,27).
What are the key properties of 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide?
2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide has a molecular weight of 440.98 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-chlorophenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(thiophen-2-ylmethyl)acetamide is sourced from PubChem (CID 41422213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).