3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole

C17H15Cl2N3OS — CID 4819025

IUPAC3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
SMILESCOc1ccccc1-c1nnc(SCc2ccc(Cl)cc2Cl)n1C
InChIInChI=1S/C17H15Cl2N3OS/c1-22-16(13-5-3-4-6-15(13)23-2)20-21-17(22)24-10-11-7-8-12(18)9-14(11)19/h3-9H,10H2,1-2H3
InChIKeyCHHOOIYGIUOYOC-UHFFFAOYSA-N
MW380.30 g/mol
LogP5.09
Rot. Bonds5

About 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole

3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole (PubChem CID 4819025) has the molecular formula C17H15Cl2N3OS and a molecular weight of 380.30 g/mol. Its IUPAC name is 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
PubChem CID4819025
Molecular FormulaC17H15Cl2N3OS
Molecular Weight380.30 g/mol
Exact Mass379.03
IUPAC Name3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
SMILESCOc1ccccc1-c1nnc(SCc2ccc(Cl)cc2Cl)n1C
InChIInChI=1S/C17H15Cl2N3OS/c1-22-16(13-5-3-4-6-15(13)23-2)20-21-17(22)24-10-11-7-8-12(18)9-14(11)19/h3-9H,10H2,1-2H3
InChIKeyCHHOOIYGIUOYOC-UHFFFAOYSA-N
XLogP5.09
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.30
LogP ≤ 55.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-(5-chloro-2-methoxyphenyl)-4-methyl-5-(naphthalen-1-ylmethylsulfanyl)-1,2,4-triazole
CID 17301935
3-[(2-chloro-4-fluorophenyl)methylsulfanyl]-5-(2,4-dichlorophenyl)-4-methyl-1,2,4-triazole
CID 19728800
N-(2,4-dichlorophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1151362
2-[5-[(2,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine
CID 1264926
6-chloro-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]imidazo[1,2-a]pyridine
CID 4858868
3-[(2-chlorophenyl)methylsulfanyl]-4-methyl-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazole
CID 17301854
3-[(2,4-dichlorophenyl)methylsulfanyl]-4-ethyl-5-(2-fluorophenyl)-1,2,4-triazole
CID 2482234
3-[(4-tert-butylphenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole
CID 7875467
(Z)-N-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]-1-(2-methoxyphenyl)methanimine
CID 7710659
2-N-(4-chlorophenyl)-6-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,3,5-triazine-2,4-diamine
CID 17450512
4-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]butan-1-ol
CID 110931380
N-(3,4-dichlorophenyl)-2-[[5-(2-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 15944419

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole (CID 4819025) is 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole is COc1ccccc1-c1nnc(SCc2ccc(Cl)cc2Cl)n1C.
What is the InChIKey of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole?
The InChIKey is CHHOOIYGIUOYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N3OS/c1-22-16(13-5-3-4-6-15(13)23-2)20-21-17(22)24-10-11-7-8-12(18)9-14(11)19/h3-9H,10H2,1-2H3.
What are the key properties of 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole?
3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole has a molecular weight of 380.30 g/mol, XLogP of 5.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dichlorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 4819025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).