4-[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole

C18H14ClN5S2 — CID 2824213

IUPAC4-[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole
SMILESCn1c(SCc2ccccc2Cl)nnc1-c1csc(-c2cccnc2)n1
InChIInChI=1S/C18H14ClN5S2/c1-24-16(15-11-25-17(21-15)12-6-4-8-20-9-12)22-23-18(24)26-10-13-5-2-3-7-14(13)19/h2-9,11H,10H2,1H3
InChIKeyHMMXNPFWVKFMEA-UHFFFAOYSA-N
MW399.93 g/mol
LogP4.95
Rot. Bonds5

About 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole

4-[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole (PubChem CID 2824213) has the molecular formula C18H14ClN5S2 and a molecular weight of 399.93 g/mol. Its IUPAC name is 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole.

Molecular Properties

Compound Name4-[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole
PubChem CID2824213
Molecular FormulaC18H14ClN5S2
Molecular Weight399.93 g/mol
Exact Mass399.04
IUPAC Name4-[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole
SMILESCn1c(SCc2ccccc2Cl)nnc1-c1csc(-c2cccnc2)n1
InChIInChI=1S/C18H14ClN5S2/c1-24-16(15-11-25-17(21-15)12-6-4-8-20-9-12)22-23-18(24)26-10-13-5-2-3-7-14(13)19/h2-9,11H,10H2,1H3
InChIKeyHMMXNPFWVKFMEA-UHFFFAOYSA-N
XLogP4.95
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole with MolForge

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Related Compounds

6-(2-chlorophenyl)-3-pyridin-4-yl-7H-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazine
CID 665851
N,N-dimethyl-3-[3-(pyridin-2-yl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]aniline
CID 17590104
6-(4-Chlorophenyl)-3-(4-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 403623
6-(2-Chlorophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 663002
6-(2,4-Dichlorophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 663393
3-(2-Chlorophenyl)-6-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 665427
3-(2-Chlorophenyl)-6-pyridin-4-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 848732
6-(3-Chlorophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 933867
6-(2-Chlorophenyl)-3-(4-pyridinyl)[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 937213
6-(4-Chlorophenyl)-3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazole
CID 938350
N,N-dimethyl-4-(3-pyridin-2-yl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)aniline
CID 938542
3-[(2,6-Dichlorophenyl)methylthio]-4-prop-2-enyl-5-(3-pyridyl)-1,2,4-triazole
CID 1991853

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole?
The IUPAC name of 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole (CID 2824213) is 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole.
What is the SMILES notation for 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole?
The canonical SMILES for 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole is Cn1c(SCc2ccccc2Cl)nnc1-c1csc(-c2cccnc2)n1.
What is the InChIKey of 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole?
The InChIKey is HMMXNPFWVKFMEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN5S2/c1-24-16(15-11-25-17(21-15)12-6-4-8-20-9-12)22-23-18(24)26-10-13-5-2-3-7-14(13)19/h2-9,11H,10H2,1H3.
What are the key properties of 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole?
4-[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole has a molecular weight of 399.93 g/mol, XLogP of 4.95, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(2-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-2-pyridin-3-yl-1,3-thiazole is sourced from PubChem (CID 2824213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).