4-[4-(3,4-dimethylphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]pyridine

C18H20N4S — CID 27043498

IUPAC4-[4-(3,4-dimethylphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]pyridine
SMILESCCCSc1nnc(-c2ccncc2)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C18H20N4S/c1-4-11-23-18-21-20-17(15-7-9-19-10-8-15)22(18)16-6-5-13(2)14(3)12-16/h5-10,12H,4,11H2,1-3H3
InChIKeyYTGAGCLUIHWJLN-UHFFFAOYSA-N
MW324.45 g/mol
LogP4.45
Rot. Bonds5

About 4-[4-(3,4-dimethylphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]pyridine

4-[4-(3,4-dimethylphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]pyridine (PubChem CID 27043498) has the molecular formula C18H20N4S and a molecular weight of 324.45 g/mol. Its IUPAC name is 4-[4-(3,4-dimethylphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]pyridine.

Molecular Properties

Compound Name4-[4-(3,4-dimethylphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]pyridine
PubChem CID27043498
Molecular FormulaC18H20N4S
Molecular Weight324.45 g/mol
Exact Mass324.14
IUPAC Name4-[4-(3,4-dimethylphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]pyridine
SMILESCCCSc1nnc(-c2ccncc2)n1-c1ccc(C)c(C)c1
InChIInChI=1S/C18H20N4S/c1-4-11-23-18-21-20-17(15-7-9-19-10-8-15)22(18)16-6-5-13(2)14(3)12-16/h5-10,12H,4,11H2,1-3H3
InChIKeyYTGAGCLUIHWJLN-UHFFFAOYSA-N
XLogP4.45
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylphenyl)ethanone
CID 31802540
1-(4-chlorophenyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 1296390
2-[[4-(4-ethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanamine
CID 2443039
4-[4-(3,4-dimethylphenyl)-5-[(3-fluoro-4-methoxyphenyl)methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 112776974
4-[5-[(2,5-dimethylphenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazol-3-yl]pyridine
CID 3770876
4-[4-(3,4-dimethylphenyl)-5-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]methylsulfanyl]-1,2,4-triazol-3-yl]pyridine
CID 60558809
4-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-2-phenyl-1,3-oxazole
CID 31723229
3-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-5-phenyl-1,2,4-oxadiazole
CID 78827074
2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 1316204
7-chloro-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanylmethyl]pyrido[1,2-a]pyrimidin-4-one
CID 46610849
N-(4-chloro-2-methylphenyl)-2-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 29462774
6-[[4-(3,4-dimethylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]pyridazine-3-carbonitrile
CID 133432992

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,4-dimethylphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]pyridine?
The IUPAC name of 4-[4-(3,4-dimethylphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]pyridine (CID 27043498) is 4-[4-(3,4-dimethylphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]pyridine.
What is the SMILES notation for 4-[4-(3,4-dimethylphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]pyridine?
The canonical SMILES for 4-[4-(3,4-dimethylphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]pyridine is CCCSc1nnc(-c2ccncc2)n1-c1ccc(C)c(C)c1.
What is the InChIKey of 4-[4-(3,4-dimethylphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]pyridine?
The InChIKey is YTGAGCLUIHWJLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4S/c1-4-11-23-18-21-20-17(15-7-9-19-10-8-15)22(18)16-6-5-13(2)14(3)12-16/h5-10,12H,4,11H2,1-3H3.
What are the key properties of 4-[4-(3,4-dimethylphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]pyridine?
4-[4-(3,4-dimethylphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]pyridine has a molecular weight of 324.45 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3,4-dimethylphenyl)-5-propylsulfanyl-1,2,4-triazol-3-yl]pyridine is sourced from PubChem (CID 27043498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).