2-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol

C15H17F3N4OS — CID 121495788

IUPAC2-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol
SMILESNCc1nnc(SCC(O)C2CC2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N4OS/c16-15(17,18)10-2-1-3-11(6-10)22-13(7-19)20-21-14(22)24-8-12(23)9-4-5-9/h1-3,6,9,12,23H,4-5,7-8,19H2
InChIKeyKXWGWNCQCWMFKI-UHFFFAOYSA-N
MW358.39 g/mol
LogP2.61
Rot. Bonds6

About 2-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol

2-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol (PubChem CID 121495788) has the molecular formula C15H17F3N4OS and a molecular weight of 358.39 g/mol. Its IUPAC name is 2-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol.

Molecular Properties

Compound Name2-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol
PubChem CID121495788
Molecular FormulaC15H17F3N4OS
Molecular Weight358.39 g/mol
Exact Mass358.11
IUPAC Name2-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol
SMILESNCc1nnc(SCC(O)C2CC2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N4OS/c16-15(17,18)10-2-1-3-11(6-10)22-13(7-19)20-21-14(22)24-8-12(23)9-4-5-9/h1-3,6,9,12,23H,4-5,7-8,19H2
InChIKeyKXWGWNCQCWMFKI-UHFFFAOYSA-N
XLogP2.61
TPSA76.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol with MolForge

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Related Compounds

acetic acid;2-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol
CID 154906897
3-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol;hydrochloride
CID 154906282
acetic acid;[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine
CID 154904890
(2S)-3-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propane-1,2-diol
CID 126443489
(2S)-1-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]propan-2-ol
CID 126428146
2-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanylmethyl]pyridine
CID 42798856
N-[[5-ethylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 40826975
N-[[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44914094
2-fluoro-N-[[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 18552988
3-chloro-5-ethyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 63384058
N-carbamoyl-3-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24573200
ethyl 4-[[2-[[5-[[(3-methylbenzoyl)amino]methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 44912711

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol?
The IUPAC name of 2-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol (CID 121495788) is 2-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol.
What is the SMILES notation for 2-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol?
The canonical SMILES for 2-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol is NCc1nnc(SCC(O)C2CC2)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 2-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol?
The InChIKey is KXWGWNCQCWMFKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4OS/c16-15(17,18)10-2-1-3-11(6-10)22-13(7-19)20-21-14(22)24-8-12(23)9-4-5-9/h1-3,6,9,12,23H,4-5,7-8,19H2.
What are the key properties of 2-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol?
2-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol has a molecular weight of 358.39 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol is sourced from PubChem (CID 121495788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).