2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide

C25H23ClN4OS — CID 3168801

IUPAC2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
SMILESCc1cccc(-c2nnc(SC(C)C(=O)Nc3cccc(Cl)c3)n2Cc2ccccc2)c1
InChIInChI=1S/C25H23ClN4OS/c1-17-8-6-11-20(14-17)23-28-29-25(30(23)16-19-9-4-3-5-10-19)32-18(2)24(31)27-22-13-7-12-21(26)15-22/h3-15,18H,16H2,1-2H3,(H,27,31)
InChIKeyIHELFFUOALADCW-UHFFFAOYSA-N
MW463.01 g/mol
LogP6.07
Rot. Bonds7

About 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide

2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide (PubChem CID 3168801) has the molecular formula C25H23ClN4OS and a molecular weight of 463.01 g/mol. Its IUPAC name is 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide.

Molecular Properties

Compound Name2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
PubChem CID3168801
Molecular FormulaC25H23ClN4OS
Molecular Weight463.01 g/mol
Exact Mass462.13
IUPAC Name2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide
SMILESCc1cccc(-c2nnc(SC(C)C(=O)Nc3cccc(Cl)c3)n2Cc2ccccc2)c1
InChIInChI=1S/C25H23ClN4OS/c1-17-8-6-11-20(14-17)23-28-29-25(30(23)16-19-9-4-3-5-10-19)32-18(2)24(31)27-22-13-7-12-21(26)15-22/h3-15,18H,16H2,1-2H3,(H,27,31)
InChIKeyIHELFFUOALADCW-UHFFFAOYSA-N
XLogP6.07
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.01
LogP ≤ 56.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-(3-chlorophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 1164217
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 18278924
N-(3-acetylphenyl)-2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 112785462
2-[(4-benzyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-chlorophenyl)propanamide
CID 42974821
(2R)-N-(3-chlorophenyl)-2-[(4-propyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 7363006
N-(3-chlorophenyl)-2-[[4-ethyl-5-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112770620
2-[(4-benzyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,5-dichlorophenyl)propanamide
CID 42902980
2-[[4-acetyl-5-(3-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-phenylpropanamide
CID 71006617
(2R)-N-(3-chlorophenyl)-2-[[4-(4-methoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2409487
N-benzyl-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112777066
2-[[4-benzyl-5-(2-chlorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-cyanophenyl)propanamide
CID 4880550
N-(2,5-dichlorophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782024

Frequently Asked Questions

What is the IUPAC name of 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide?
The IUPAC name of 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide (CID 3168801) is 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide.
What is the SMILES notation for 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide?
The canonical SMILES for 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide is Cc1cccc(-c2nnc(SC(C)C(=O)Nc3cccc(Cl)c3)n2Cc2ccccc2)c1.
What is the InChIKey of 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide?
The InChIKey is IHELFFUOALADCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4OS/c1-17-8-6-11-20(14-17)23-28-29-25(30(23)16-19-9-4-3-5-10-19)32-18(2)24(31)27-22-13-7-12-21(26)15-22/h3-15,18H,16H2,1-2H3,(H,27,31).
What are the key properties of 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide?
2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide has a molecular weight of 463.01 g/mol, XLogP of 6.07, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-benzyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-chlorophenyl)propanamide is sourced from PubChem (CID 3168801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).