2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide

C19H19ClN4OS — CID 1206535

IUPAC2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2ccccc2)n1C
InChIInChI=1S/C19H19ClN4OS/c1-13-8-9-15(20)11-16(13)21-18(25)12-26-19-23-22-17(24(19)2)10-14-6-4-3-5-7-14/h3-9,11H,10,12H2,1-2H3,(H,21,25)
InChIKeyYSZUNLIWOHEKBL-UHFFFAOYSA-N
MW386.91 g/mol
LogP4.10
Rot. Bonds6

About 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide

2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide (PubChem CID 1206535) has the molecular formula C19H19ClN4OS and a molecular weight of 386.91 g/mol. Its IUPAC name is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
PubChem CID1206535
Molecular FormulaC19H19ClN4OS
Molecular Weight386.91 g/mol
Exact Mass386.10
IUPAC Name2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
SMILESCc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2ccccc2)n1C
InChIInChI=1S/C19H19ClN4OS/c1-13-8-9-15(20)11-16(13)21-18(25)12-26-19-23-22-17(24(19)2)10-14-6-4-3-5-7-14/h3-9,11H,10,12H2,1-2H3,(H,21,25)
InChIKeyYSZUNLIWOHEKBL-UHFFFAOYSA-N
XLogP4.10
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.91
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(5-benzyl-4-pyrrol-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 26842781
3-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-phenylpropanamide
CID 3948856
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-chloro-2-methylphenyl)acetamide
CID 1206536
N-(5-chloro-2-methylphenyl)-2-[[5-[(2,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126366622
2-[5-[2-(5-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(2-methoxyphenyl)acetamide
CID 3164743
2-[[5-benzyl-4-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 3319017
2-[[5-[(4-chlorophenyl)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 17263518
N-(5-chloro-2-methylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1164573
2-[(4-amino-5-benzyl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)acetamide
CID 7388049
N-(5-chloro-2-methylphenyl)-2-[[5-[(2,4-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3950036
2-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide
CID 1162761
N-(5-chloro-2-methylphenyl)-2-[(5-ethyl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 19716750

Frequently Asked Questions

What is the IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?
The IUPAC name of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide (CID 1206535) is 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?
The canonical SMILES for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide is Cc1ccc(Cl)cc1NC(=O)CSc1nnc(Cc2ccccc2)n1C.
What is the InChIKey of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?
The InChIKey is YSZUNLIWOHEKBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4OS/c1-13-8-9-15(20)11-16(13)21-18(25)12-26-19-23-22-17(24(19)2)10-14-6-4-3-5-7-14/h3-9,11H,10,12H2,1-2H3,(H,21,25).
What are the key properties of 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide?
2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide has a molecular weight of 386.91 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(5-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 1206535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).