2-[3-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine

C12H14F2N4S — CID 114930401

IUPAC2-[3-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
SMILESCc1nnc(SCc2c(F)cccc2F)n1CCN
InChIInChI=1S/C12H14F2N4S/c1-8-16-17-12(18(8)6-5-15)19-7-9-10(13)3-2-4-11(9)14/h2-4H,5-7,15H2,1H3
InChIKeyMYFHQWBFKXKVLK-UHFFFAOYSA-N
MW284.33 g/mol
LogP2.12
Rot. Bonds5

About 2-[3-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine

2-[3-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine (PubChem CID 114930401) has the molecular formula C12H14F2N4S and a molecular weight of 284.33 g/mol. Its IUPAC name is 2-[3-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine.

Molecular Properties

Compound Name2-[3-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
PubChem CID114930401
Molecular FormulaC12H14F2N4S
Molecular Weight284.33 g/mol
Exact Mass284.09
IUPAC Name2-[3-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
SMILESCc1nnc(SCc2c(F)cccc2F)n1CCN
InChIInChI=1S/C12H14F2N4S/c1-8-16-17-12(18(8)6-5-15)19-7-9-10(13)3-2-4-11(9)14/h2-4H,5-7,15H2,1H3
InChIKeyMYFHQWBFKXKVLK-UHFFFAOYSA-N
XLogP2.12
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.33
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-[(4-ethylphenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65294744
2-[3-methyl-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
CID 65294693
2-[3-methyl-5-(2-phenylsulfanylethylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 79222820
2-[3-[(5-chlorothiophen-2-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65294653
2-[3-[(2,4-dichlorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65299550
2-[3-methyl-5-[(1-methylimidazol-2-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
CID 65294363
2-[3-methyl-5-(2-methylpropylsulfanyl)-1,2,4-triazol-4-yl]ethanamine
CID 65294155
2-[3-methyl-5-[(4-methyl-1,2,5-oxadiazol-3-yl)methylsulfanyl]-1,2,4-triazol-4-yl]ethanamine
CID 65298973
2-[3-[[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65294448
4-[[4-(2-aminoethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanylmethyl]-3-methylbenzonitrile
CID 114483891
2-[3-[(5-tert-butyl-1,3-oxazol-2-yl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine
CID 65299071
[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-6-fluorophenyl]methanamine
CID 79517455

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine?
The IUPAC name of 2-[3-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine (CID 114930401) is 2-[3-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine.
What is the SMILES notation for 2-[3-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine?
The canonical SMILES for 2-[3-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine is Cc1nnc(SCc2c(F)cccc2F)n1CCN.
What is the InChIKey of 2-[3-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine?
The InChIKey is MYFHQWBFKXKVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4S/c1-8-16-17-12(18(8)6-5-15)19-7-9-10(13)3-2-4-11(9)14/h2-4H,5-7,15H2,1H3.
What are the key properties of 2-[3-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine?
2-[3-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine has a molecular weight of 284.33 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,6-difluorophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-yl]ethanamine is sourced from PubChem (CID 114930401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).