3-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazole

C11H11ClFN3S — CID 86818498

IUPAC3-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1CSCc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H11ClFN3S/c1-16-7-14-15-11(16)6-17-5-8-2-3-10(13)9(12)4-8/h2-4,7H,5-6H2,1H3
InChIKeyMVWWSJLKPCEYID-UHFFFAOYSA-N
MW271.75 g/mol
LogP3.04
Rot. Bonds4

About 3-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazole

3-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazole (PubChem CID 86818498) has the molecular formula C11H11ClFN3S and a molecular weight of 271.75 g/mol. Its IUPAC name is 3-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazole
PubChem CID86818498
Molecular FormulaC11H11ClFN3S
Molecular Weight271.75 g/mol
Exact Mass271.03
IUPAC Name3-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazole
SMILESCn1cnnc1CSCc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H11ClFN3S/c1-16-7-14-15-11(16)6-17-5-8-2-3-10(13)9(12)4-8/h2-4,7H,5-6H2,1H3
InChIKeyMVWWSJLKPCEYID-UHFFFAOYSA-N
XLogP3.04
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.75
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]-5-methyl-1,3,4-oxadiazole
CID 91651316
[5-[(3-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 103038218
2-chloro-4-[(3-chloro-2-methylpropyl)sulfanylmethyl]-1-fluorobenzene
CID 103042472
N-(3-chloro-4-fluorophenyl)-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 2798260
3-[(4-chloro-3-fluorophenoxy)methyl]-4-methyl-1,2,4-triazole
CID 82706367
2-chloro-4-[(4-chlorophenyl)sulfanylmethyl]-1-fluorobenzene
CID 91657109
3-[2-[(3-chloro-4-fluorophenyl)methylsulfanyl]ethyl]imidazolidine-2,4-dione
CID 99829710
2-(3-chloro-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanol
CID 103039152
2-chloro-1-fluoro-4-(fluoromethyl)benzene
CID 84651474
2-(3-chloro-4-fluorophenyl)-1-(1,3-dimethylpyrazol-4-yl)ethanamine
CID 103042987
methyl 2-amino-3-[(3-chloro-4-fluorophenyl)methylsulfanyl]propanoate
CID 103038131
2-[[5-[(3,4-dichlorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2-fluorophenyl)acetamide
CID 2201104

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazole (CID 86818498) is 3-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazole is Cn1cnnc1CSCc1ccc(F)c(Cl)c1.
What is the InChIKey of 3-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazole?
The InChIKey is MVWWSJLKPCEYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClFN3S/c1-16-7-14-15-11(16)6-17-5-8-2-3-10(13)9(12)4-8/h2-4,7H,5-6H2,1H3.
What are the key properties of 3-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazole?
3-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazole has a molecular weight of 271.75 g/mol, XLogP of 3.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-fluorophenyl)methylsulfanylmethyl]-4-methyl-1,2,4-triazole is sourced from PubChem (CID 86818498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).