2-chloro-N-[1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide

C20H21ClN4OS — CID 5237966

IUPAC2-chloro-N-[1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCc1ccc(CSc2nnc(C(C)NC(=O)c3ccccc3Cl)n2C)cc1
InChIInChI=1S/C20H21ClN4OS/c1-13-8-10-15(11-9-13)12-27-20-24-23-18(25(20)3)14(2)22-19(26)16-6-4-5-7-17(16)21/h4-11,14H,12H2,1-3H3,(H,22,26)
InChIKeyXIVBNGKVHJSKDY-UHFFFAOYSA-N
MW400.94 g/mol
LogP4.56
Rot. Bonds6

About 2-chloro-N-[1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide

2-chloro-N-[1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide (PubChem CID 5237966) has the molecular formula C20H21ClN4OS and a molecular weight of 400.94 g/mol. Its IUPAC name is 2-chloro-N-[1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
PubChem CID5237966
Molecular FormulaC20H21ClN4OS
Molecular Weight400.94 g/mol
Exact Mass400.11
IUPAC Name2-chloro-N-[1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide
SMILESCc1ccc(CSc2nnc(C(C)NC(=O)c3ccccc3Cl)n2C)cc1
InChIInChI=1S/C20H21ClN4OS/c1-13-8-10-15(11-9-13)12-27-20-24-23-18(25(20)3)14(2)22-19(26)16-6-4-5-7-17(16)21/h4-11,14H,12H2,1-3H3,(H,22,26)
InChIKeyXIVBNGKVHJSKDY-UHFFFAOYSA-N
XLogP4.56
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.94
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-methylpropyl]benzamide
CID 124549961
2-chloro-N-[(1R)-1-[5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-3-methylbutyl]benzamide
CID 41339006
2-chloro-N-[(1S)-1-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 2212623
2-chloro-N-[1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4666426
2-chloro-N-[1-[5-[2-(3-chloro-2-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 5154922
N-[1-[5-[(4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 4035440
N-[2-methyl-1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide
CID 3498232
2-chloro-N-[(1S)-1-[5-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 126348863
3,4-dichloro-N-[2-methyl-1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]propyl]benzamide
CID 5223428
2-fluoro-N-[(1R)-1-[5-[(4-methylphenyl)methylsulfanyl]-4-phenyl-1,2,4-triazol-3-yl]ethyl]benzamide
CID 41066288
methyl 2-[[2-[[5-[1-[(2-chlorobenzoyl)amino]ethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 3404629
N-[1-[5-[(4-chlorophenyl)methylsulfanyl]-4-ethyl-1,2,4-triazol-3-yl]ethyl]-4-methylbenzamide
CID 3642191

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?
The IUPAC name of 2-chloro-N-[1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide (CID 5237966) is 2-chloro-N-[1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide.
What is the SMILES notation for 2-chloro-N-[1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?
The canonical SMILES for 2-chloro-N-[1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide is Cc1ccc(CSc2nnc(C(C)NC(=O)c3ccccc3Cl)n2C)cc1.
What is the InChIKey of 2-chloro-N-[1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?
The InChIKey is XIVBNGKVHJSKDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4OS/c1-13-8-10-15(11-9-13)12-27-20-24-23-18(25(20)3)14(2)22-19(26)16-6-4-5-7-17(16)21/h4-11,14H,12H2,1-3H3,(H,22,26).
What are the key properties of 2-chloro-N-[1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide?
2-chloro-N-[1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide has a molecular weight of 400.94 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[1-[4-methyl-5-[(4-methylphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]ethyl]benzamide is sourced from PubChem (CID 5237966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).