1-(3,4-difluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine

C12H14F2N4S — CID 107525083

IUPAC1-(3,4-difluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCc1nnc(SCC(N)c2ccc(F)c(F)c2)n1C
InChIInChI=1S/C12H14F2N4S/c1-7-16-17-12(18(7)2)19-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,11H,6,15H2,1-2H3
InChIKeyQCJHWVHNVMYOGP-UHFFFAOYSA-N
MW284.34 g/mol
LogP2.19
Rot. Bonds4

About 1-(3,4-difluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine

1-(3,4-difluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine (PubChem CID 107525083) has the molecular formula C12H14F2N4S and a molecular weight of 284.34 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
PubChem CID107525083
Molecular FormulaC12H14F2N4S
Molecular Weight284.34 g/mol
Exact Mass284.09
IUPAC Name1-(3,4-difluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine
SMILESCc1nnc(SCC(N)c2ccc(F)c(F)c2)n1C
InChIInChI=1S/C12H14F2N4S/c1-7-16-17-12(18(7)2)19-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,11H,6,15H2,1-2H3
InChIKeyQCJHWVHNVMYOGP-UHFFFAOYSA-N
XLogP2.19
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.34
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(3-methoxyphenyl)ethanamine
CID 64628643
1-(3,4-difluorophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine
CID 107525275
1-(3,4-difluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 60626123
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-1-(2-methoxy-5-methylphenyl)ethanamine
CID 64627842
3-[(4-bromo-2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 60626175
2-[(3-chloro-2-pyridinyl)sulfanyl]-1-(3,4-difluorophenyl)ethanamine
CID 107525261
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-ethoxypropan-1-amine
CID 63404886
3-[(2-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 2412117
2-ethylsulfanyl-1-(3-fluoro-4-methylphenyl)ethanamine
CID 107128759
3-[(3-fluorophenyl)methylsulfanyl]-4,5-dimethyl-1,2,4-triazole
CID 6464901
1-(3,4-difluorophenyl)butane-1,3-diamine
CID 116933240
1-(3,4-difluorophenyl)hexan-1-amine;hydrochloride
CID 86262840

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The IUPAC name of 1-(3,4-difluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine (CID 107525083) is 1-(3,4-difluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The canonical SMILES for 1-(3,4-difluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine is Cc1nnc(SCC(N)c2ccc(F)c(F)c2)n1C.
What is the InChIKey of 1-(3,4-difluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
The InChIKey is QCJHWVHNVMYOGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4S/c1-7-16-17-12(18(7)2)19-6-11(15)8-3-4-9(13)10(14)5-8/h3-5,11H,6,15H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine?
1-(3,4-difluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine has a molecular weight of 284.34 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]ethanamine is sourced from PubChem (CID 107525083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).