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

C10H10F3N3S — CID 177129403

IUPAC5-propan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]-1H-1,2,4-triazole
SMILESCC(C)c1nc(-c2ccc(C(F)(F)F)s2)n[nH]1
InChIInChI=1S/C10H10F3N3S/c1-5(2)8-14-9(16-15-8)6-3-4-7(17-6)10(11,12)13/h3-5H,1-2H3,(H,14,15,16)
InChIKeyMHDXHRUCCPEEEV-UHFFFAOYSA-N
MW261.27 g/mol
LogP3.68
Rot. Bonds2

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

5-propan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]-1H-1,2,4-triazole (PubChem CID 177129403) has the molecular formula C10H10F3N3S and a molecular weight of 261.27 g/mol. Its IUPAC name is 5-propan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-propan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]-1H-1,2,4-triazole
PubChem CID177129403
Molecular FormulaC10H10F3N3S
Molecular Weight261.27 g/mol
Exact Mass261.05
IUPAC Name5-propan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]-1H-1,2,4-triazole
SMILESCC(C)c1nc(-c2ccc(C(F)(F)F)s2)n[nH]1
InChIInChI=1S/C10H10F3N3S/c1-5(2)8-14-9(16-15-8)6-3-4-7(17-6)10(11,12)13/h3-5H,1-2H3,(H,14,15,16)
InChIKeyMHDXHRUCCPEEEV-UHFFFAOYSA-N
XLogP3.68
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.27
LogP ≤ 53.68
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
5-methyl-3-(2-thienyl)-1H-1,2,4-triazole
CID 13926281
3-Phenyl-5-(2-thienyl)-1H-1,2,4-triazole
CID 13926287
3-(Thiophen-2-yl)-5-(trifluoromethyl)-1H-1,2,4-triazole
CID 58657237

Frequently Asked Questions

What is the IUPAC name of 5-propan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]-1H-1,2,4-triazole?
The IUPAC name of 5-propan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]-1H-1,2,4-triazole (CID 177129403) is 5-propan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]-1H-1,2,4-triazole.
What is the SMILES notation for 5-propan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]-1H-1,2,4-triazole?
The canonical SMILES for 5-propan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]-1H-1,2,4-triazole is CC(C)c1nc(-c2ccc(C(F)(F)F)s2)n[nH]1.
What is the InChIKey of 5-propan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]-1H-1,2,4-triazole?
The InChIKey is MHDXHRUCCPEEEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3N3S/c1-5(2)8-14-9(16-15-8)6-3-4-7(17-6)10(11,12)13/h3-5H,1-2H3,(H,14,15,16).
What are the key properties of 5-propan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]-1H-1,2,4-triazole?
5-propan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]-1H-1,2,4-triazole has a molecular weight of 261.27 g/mol, XLogP of 3.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propan-2-yl-3-[5-(trifluoromethyl)thiophen-2-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 177129403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).