[5-[(3-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine

C11H12ClFN4S — CID 103038218

IUPAC[5-[(3-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1SCc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H12ClFN4S/c1-17-10(5-14)15-16-11(17)18-6-7-2-3-9(13)8(12)4-7/h2-4H,5-6,14H2,1H3
InChIKeyALKUFYAYIKWXLT-UHFFFAOYSA-N
MW286.76 g/mol
LogP2.36
Rot. Bonds4

About [5-[(3-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine

[5-[(3-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine (PubChem CID 103038218) has the molecular formula C11H12ClFN4S and a molecular weight of 286.76 g/mol. Its IUPAC name is [5-[(3-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Name[5-[(3-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
PubChem CID103038218
Molecular FormulaC11H12ClFN4S
Molecular Weight286.76 g/mol
Exact Mass286.05
IUPAC Name[5-[(3-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
SMILESCn1c(CN)nnc1SCc1ccc(F)c(Cl)c1
InChIInChI=1S/C11H12ClFN4S/c1-17-10(5-14)15-16-11(17)18-6-7-2-3-9(13)8(12)4-7/h2-4H,5-6,14H2,1H3
InChIKeyALKUFYAYIKWXLT-UHFFFAOYSA-N
XLogP2.36
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[5-[(3-bromo-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63313151
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-ethyl-4-methyl-1,2,4-triazole
CID 17374413
[5-[(3-bromophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315095
3-[(2-chloro-4-fluorophenoxy)methyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 19633814
[5-(3-chloro-4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]methanamine;dihydrochloride
CID 178200565
1-[5-[(4-fluoro-3-methylphenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]-N-methylmethanamine;hydrochloride
CID 154905274
3-[(3-chloro-4-fluorophenoxy)methyl]-5-[(2-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 21164557
4-[[5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 2214300
3-[3-(4-chloro-2-methylphenoxy)propyl]-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 17302704
3-[(4-chlorophenoxy)methyl]-5-[(4-chlorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazole
CID 2550386
3-[(3,4-dichlorophenyl)methylsulfanyl]-5-[(3,5-dimethylphenoxy)methyl]-4-methyl-1,2,4-triazole
CID 17304643
[5-[(5-fluoro-2-nitrophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine
CID 63315622

Frequently Asked Questions

What is the IUPAC name of [5-[(3-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of [5-[(3-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine (CID 103038218) is [5-[(3-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for [5-[(3-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for [5-[(3-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine is Cn1c(CN)nnc1SCc1ccc(F)c(Cl)c1.
What is the InChIKey of [5-[(3-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
The InChIKey is ALKUFYAYIKWXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClFN4S/c1-17-10(5-14)15-16-11(17)18-6-7-2-3-9(13)8(12)4-7/h2-4H,5-6,14H2,1H3.
What are the key properties of [5-[(3-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine?
[5-[(3-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine has a molecular weight of 286.76 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(3-chloro-4-fluorophenyl)methylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 103038218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).