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

C21H21N5OS — CID 78840215

IUPACN-(3-cyanophenyl)-3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCn1c(SCCC(=O)Nc2cccc(C#N)c2)nnc1-c1cccc(C)c1
InChIInChI=1S/C21H21N5OS/c1-3-26-20(17-8-4-6-15(2)12-17)24-25-21(26)28-11-10-19(27)23-18-9-5-7-16(13-18)14-22/h4-9,12-13H,3,10-11H2,1-2H3,(H,23,27)
InChIKeyLQTKZGKYZOFXFC-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.27
Rot. Bonds7

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

N-(3-cyanophenyl)-3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 78840215) has the molecular formula C21H21N5OS and a molecular weight of 391.50 g/mol. Its IUPAC name is N-(3-cyanophenyl)-3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-(3-cyanophenyl)-3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID78840215
Molecular FormulaC21H21N5OS
Molecular Weight391.50 g/mol
Exact Mass391.15
IUPAC NameN-(3-cyanophenyl)-3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCCn1c(SCCC(=O)Nc2cccc(C#N)c2)nnc1-c1cccc(C)c1
InChIInChI=1S/C21H21N5OS/c1-3-26-20(17-8-4-6-15(2)12-17)24-25-21(26)28-11-10-19(27)23-18-9-5-7-16(13-18)14-22/h4-9,12-13H,3,10-11H2,1-2H3,(H,23,27)
InChIKeyLQTKZGKYZOFXFC-UHFFFAOYSA-N
XLogP4.27
TPSA83.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(2-pyridin-2-ylethynyl)phenyl]acetamide
CID 55539395
(2R)-N-(3-cyanophenyl)-2-[[5-(3-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7528409
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 865377
N-(3,5-dichlorophenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2040423
2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 2044735
N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 27444425
N-(2-acetylphenyl)-4-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]butanamide
CID 78819700
2-[[5-(4-aminophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 4023841
methyl N-[4-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]carbamate
CID 55804829
N-(3-chlorophenyl)-2-[[5-(3-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2045585
N-(3-cyanophenyl)-3-(2,5-dimethylpyrrol-1-yl)propanamide
CID 110689054
N-[4-[1-[[2-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]ethyl]phenyl]propanamide
CID 55655807

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanophenyl)-3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-(3-cyanophenyl)-3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 78840215) is N-(3-cyanophenyl)-3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-(3-cyanophenyl)-3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-(3-cyanophenyl)-3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is CCn1c(SCCC(=O)Nc2cccc(C#N)c2)nnc1-c1cccc(C)c1.
What is the InChIKey of N-(3-cyanophenyl)-3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is LQTKZGKYZOFXFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5OS/c1-3-26-20(17-8-4-6-15(2)12-17)24-25-21(26)28-11-10-19(27)23-18-9-5-7-16(13-18)14-22/h4-9,12-13H,3,10-11H2,1-2H3,(H,23,27).
What are the key properties of N-(3-cyanophenyl)-3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-(3-cyanophenyl)-3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 391.50 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanophenyl)-3-[[4-ethyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 78840215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).