3-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine

C14H12F3N5OS2 — CID 9273434

IUPAC3-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCOc1cccc(-c2nc(CSc3nnc(C(F)(F)F)n3N)cs2)c1
InChIInChI=1S/C14H12F3N5OS2/c1-23-10-4-2-3-8(5-10)11-19-9(6-24-11)7-25-13-21-20-12(22(13)18)14(15,16)17/h2-6H,7,18H2,1H3
InChIKeyXPPVQOLGHAFBCZ-UHFFFAOYSA-N
MW387.41 g/mol
LogP3.44
Rot. Bonds5

About 3-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine

3-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (PubChem CID 9273434) has the molecular formula C14H12F3N5OS2 and a molecular weight of 387.41 g/mol. Its IUPAC name is 3-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.

Molecular Properties

Compound Name3-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
PubChem CID9273434
Molecular FormulaC14H12F3N5OS2
Molecular Weight387.41 g/mol
Exact Mass387.04
IUPAC Name3-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
SMILESCOc1cccc(-c2nc(CSc3nnc(C(F)(F)F)n3N)cs2)c1
InChIInChI=1S/C14H12F3N5OS2/c1-23-10-4-2-3-8(5-10)11-19-9(6-24-11)7-25-13-21-20-12(22(13)18)14(15,16)17/h2-6H,7,18H2,1H3
InChIKeyXPPVQOLGHAFBCZ-UHFFFAOYSA-N
XLogP3.44
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The IUPAC name of 3-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine (CID 9273434) is 3-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine.
What is the SMILES notation for 3-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The canonical SMILES for 3-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is COc1cccc(-c2nc(CSc3nnc(C(F)(F)F)n3N)cs2)c1.
What is the InChIKey of 3-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
The InChIKey is XPPVQOLGHAFBCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3N5OS2/c1-23-10-4-2-3-8(5-10)11-19-9(6-24-11)7-25-13-21-20-12(22(13)18)14(15,16)17/h2-6H,7,18H2,1H3.
What are the key properties of 3-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine?
3-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine has a molecular weight of 387.41 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-methoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine is sourced from PubChem (CID 9273434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).