5-butan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]-1H-1,2,4-triazole

C11H12F3N3S — CID 169121859

IUPAC5-butan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]-1H-1,2,4-triazole
SMILESCCC(C)c1nc(-c2ccc(C(F)(F)F)s2)n[nH]1
InChIInChI=1S/C11H12F3N3S/c1-3-6(2)9-15-10(17-16-9)7-4-5-8(18-7)11(12,13)14/h4-6H,3H2,1-2H3,(H,15,16,17)
InChIKeyVDOWOWPKTPOJDF-UHFFFAOYSA-N
MW275.30 g/mol
LogP4.07
Rot. Bonds3

About 5-butan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]-1H-1,2,4-triazole

5-butan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]-1H-1,2,4-triazole (PubChem CID 169121859) has the molecular formula C11H12F3N3S and a molecular weight of 275.30 g/mol. Its IUPAC name is 5-butan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-butan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]-1H-1,2,4-triazole
PubChem CID169121859
Molecular FormulaC11H12F3N3S
Molecular Weight275.30 g/mol
Exact Mass275.07
IUPAC Name5-butan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]-1H-1,2,4-triazole
SMILESCCC(C)c1nc(-c2ccc(C(F)(F)F)s2)n[nH]1
InChIInChI=1S/C11H12F3N3S/c1-3-6(2)9-15-10(17-16-9)7-4-5-8(18-7)11(12,13)14/h4-6H,3H2,1-2H3,(H,15,16,17)
InChIKeyVDOWOWPKTPOJDF-UHFFFAOYSA-N
XLogP4.07
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(prop-2-enylthio)-5-thiophen-2-yl-1H-1,2,4-triazole
CID 339578
5-(thiophen-2-yl)-4H-1,2,4-triazol-3-amine
CID 10797134
3-methylsulfanyl-5-thiophen-2-yl-1H-1,2,4-triazole
CID 339579
[3-(thiophen-2-yl)-1H-1,2,4-triazol-5-yl]methanamine hydrochloride
CID 50988713
1-[5-(thiophen-2-yl)-1H-1,2,4-triazol-3-yl]ethan-1-amine hydrochloride
CID 137971719
5-ethylsulfanyl-3-(2-thienyl)-1H-1,2,4-triazole
CID 9118339
5-butylsulfanyl-3-(2-thienyl)-1H-1,2,4-triazole
CID 52482343
1-[(5-methyl-2-thienyl)methyl]-3-(5-methyl-4H-1,2,4-triazol-3-yl)piperidine
CID 53192044
1-[(5-methylthiophen-2-yl)methyl]-4-(5-methyl-1H-1,2,4-triazol-3-yl)piperidine
CID 53192264
4-(5-methyl-4H-1,2,4-triazol-3-yl)-1-(2-thienylmethyl)piperidine
CID 53192270
5-methyl-3-(2-thienyl)-1H-1,2,4-triazole
CID 13926281
3-Phenyl-5-(2-thienyl)-1H-1,2,4-triazole
CID 13926287

Frequently Asked Questions

What is the IUPAC name of 5-butan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-butan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]-1H-1,2,4-triazole (CID 169121859) is 5-butan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-butan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-butan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]-1H-1,2,4-triazole is CCC(C)c1nc(-c2ccc(C(F)(F)F)s2)n[nH]1.
What is the InChIKey of 5-butan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]-1H-1,2,4-triazole?
The InChIKey is VDOWOWPKTPOJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12F3N3S/c1-3-6(2)9-15-10(17-16-9)7-4-5-8(18-7)11(12,13)14/h4-6H,3H2,1-2H3,(H,15,16,17).
What are the key properties of 5-butan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]-1H-1,2,4-triazole?
5-butan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]-1H-1,2,4-triazole has a molecular weight of 275.30 g/mol, XLogP of 4.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 169121859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).