acetic acid;[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine

C18H23F3N4O3S — CID 154904890

IUPACacetic acid;[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine
SMILESCC(=O)O.NCc1nnc(SCCC2CCOC2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H19F3N4OS.C2H4O2/c17-16(18,19)12-2-1-3-13(8-12)23-14(9-20)21-22-15(23)25-7-5-11-4-6-24-10-11;1-2(3)4/h1-3,8,11H,4-7,9-10,20H2;1H3,(H,3,4)
InChIKeyITZXANSKPMCHDJ-UHFFFAOYSA-N
MW432.47 g/mol
LogP3.35
Rot. Bonds6

About acetic acid;[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine

acetic acid;[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine (PubChem CID 154904890) has the molecular formula C18H23F3N4O3S and a molecular weight of 432.47 g/mol. Its IUPAC name is acetic acid;[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine.

Molecular Properties

Compound Nameacetic acid;[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine
PubChem CID154904890
Molecular FormulaC18H23F3N4O3S
Molecular Weight432.47 g/mol
Exact Mass432.14
IUPAC Nameacetic acid;[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine
SMILESCC(=O)O.NCc1nnc(SCCC2CCOC2)n1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H19F3N4OS.C2H4O2/c17-16(18,19)12-2-1-3-13(8-12)23-14(9-20)21-22-15(23)25-7-5-11-4-6-24-10-11;1-2(3)4/h1-3,8,11H,4-7,9-10,20H2;1H3,(H,3,4)
InChIKeyITZXANSKPMCHDJ-UHFFFAOYSA-N
XLogP3.35
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze acetic acid;[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine with MolForge

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Related Compounds

3-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propan-1-ol;hydrochloride
CID 154906282
2-[[5-(aminomethyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol
CID 121495788
acetic acid;2-[[5-(aminomethyl)-4-(3-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-cyclopropylethanol
CID 154906897
N-carbamoyl-3-[[5-[(4-methoxyphenoxy)methyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 24573200
2-methyl-N-[[5-(2-phenoxyethylsulfanyl)-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]propanamide
CID 42433877
2-fluoro-N-[[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 18552988
N-[[5-propylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 44914094
5-[[5-benzyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-propan-2-ylpentanamide
CID 4541995
2-[[5-(morpholin-4-ylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 2228774
N-[[5-ethylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]-2-(trifluoromethyl)benzamide
CID 40826975
4-butoxy-N-[[5-butylsulfanyl-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methyl]benzamide
CID 44913998
1-[[(3R)-oxolan-3-yl]methyl]-3-[2-[3-(trifluoromethyl)phenyl]propan-2-yl]urea
CID 95339702

Frequently Asked Questions

What is the IUPAC name of acetic acid;[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine?
The IUPAC name of acetic acid;[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine (CID 154904890) is acetic acid;[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine.
What is the SMILES notation for acetic acid;[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine?
The canonical SMILES for acetic acid;[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine is CC(=O)O.NCc1nnc(SCCC2CCOC2)n1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of acetic acid;[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine?
The InChIKey is ITZXANSKPMCHDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4OS.C2H4O2/c17-16(18,19)12-2-1-3-13(8-12)23-14(9-20)21-22-15(23)25-7-5-11-4-6-24-10-11;1-2(3)4/h1-3,8,11H,4-7,9-10,20H2;1H3,(H,3,4).
What are the key properties of acetic acid;[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine?
acetic acid;[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine has a molecular weight of 432.47 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;[5-[2-(oxolan-3-yl)ethylsulfanyl]-4-[3-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]methanamine is sourced from PubChem (CID 154904890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).