(1R)-1-[4-(difluoromethylsulfanyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine

C13H16F2N4S — CID 97323173

IUPAC(1R)-1-[4-(difluoromethylsulfanyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESC[C@@H](NCc1ncnn1C)c1ccc(SC(F)F)cc1
InChIInChI=1S/C13H16F2N4S/c1-9(16-7-12-17-8-18-19(12)2)10-3-5-11(6-4-10)20-13(14)15/h3-6,8-9,13,16H,7H2,1-2H3/t9-/m1/s1
InChIKeyICAMKKLOEWGGKG-SECBINFHSA-N
MW298.36 g/mol
LogP2.98
Rot. Bonds6

About (1R)-1-[4-(difluoromethylsulfanyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine

(1R)-1-[4-(difluoromethylsulfanyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine (PubChem CID 97323173) has the molecular formula C13H16F2N4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (1R)-1-[4-(difluoromethylsulfanyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine.

Molecular Properties

Compound Name(1R)-1-[4-(difluoromethylsulfanyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
PubChem CID97323173
Molecular FormulaC13H16F2N4S
Molecular Weight298.36 g/mol
Exact Mass298.11
IUPAC Name(1R)-1-[4-(difluoromethylsulfanyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine
SMILESC[C@@H](NCc1ncnn1C)c1ccc(SC(F)F)cc1
InChIInChI=1S/C13H16F2N4S/c1-9(16-7-12-17-8-18-19(12)2)10-3-5-11(6-4-10)20-13(14)15/h3-6,8-9,13,16H,7H2,1-2H3/t9-/m1/s1
InChIKeyICAMKKLOEWGGKG-SECBINFHSA-N
XLogP2.98
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(8-fluoro-3,4-dihydro-2H-thiochromen-4-yl)-1-methyl-1-[(2-methyl-1,2,4-triazol-3-yl)methyl]urea
CID 71868544
(1S)-1-(2,4-difluorophenyl)-N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]propan-1-amine
CID 97230175
(1S)-N-[(5-ethyl-4-methyl-1,2,4-triazol-3-yl)methyl]-1-(3-fluoro-4-methylsulfonylphenyl)ethanamine
CID 97794545
(2S)-4-(2-fluorophenyl)-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]butan-2-amine
CID 97855963
(1S)-1-(3-cyclopropylphenyl)-N-[[2-(2,2-difluoroethyl)-1,2,4-triazol-3-yl]methyl]ethanamine
CID 164630676
1-(2,4-difluorophenyl)-N-[(1-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 23575263
{2-Ethyl-1-[1-(4-fluorobenzyl)-1H-1,2,4-triazol-5-yl]butyl}amine
CID 68593905
5-[4-(Trifluoromethylsulfanyl)phenyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 141512200
N-[1-(4-methyl-1,2,4-triazol-3-yl)ethyl]-1-[4-(trifluoromethyl)phenyl]ethanamine
CID 43702841
N-[(2,5-difluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 43702923
N-[(2,4-difluorophenyl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 43702979
1-(4-methyl-1,2,4-triazol-3-yl)-N-[[2-(trifluoromethyl)phenyl]methyl]ethanamine
CID 43702982

Frequently Asked Questions

What is the IUPAC name of (1R)-1-[4-(difluoromethylsulfanyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The IUPAC name of (1R)-1-[4-(difluoromethylsulfanyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine (CID 97323173) is (1R)-1-[4-(difluoromethylsulfanyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine.
What is the SMILES notation for (1R)-1-[4-(difluoromethylsulfanyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The canonical SMILES for (1R)-1-[4-(difluoromethylsulfanyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine is C[C@@H](NCc1ncnn1C)c1ccc(SC(F)F)cc1.
What is the InChIKey of (1R)-1-[4-(difluoromethylsulfanyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
The InChIKey is ICAMKKLOEWGGKG-SECBINFHSA-N. The full InChI is InChI=1S/C13H16F2N4S/c1-9(16-7-12-17-8-18-19(12)2)10-3-5-11(6-4-10)20-13(14)15/h3-6,8-9,13,16H,7H2,1-2H3/t9-/m1/s1.
What are the key properties of (1R)-1-[4-(difluoromethylsulfanyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine?
(1R)-1-[4-(difluoromethylsulfanyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine has a molecular weight of 298.36 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[4-(difluoromethylsulfanyl)phenyl]-N-[(2-methyl-1,2,4-triazol-3-yl)methyl]ethanamine is sourced from PubChem (CID 97323173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).