1-methyl-3-phenyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole

C14H15F3N4 — CID 63710175

IUPAC1-methyl-3-phenyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
SMILESCn1nc(-c2ccccc2)nc1C1(C(F)(F)F)CCNC1
InChIInChI=1S/C14H15F3N4/c1-21-12(13(14(15,16)17)7-8-18-9-13)19-11(20-21)10-5-3-2-4-6-10/h2-6,18H,7-9H2,1H3
InChIKeyRFGVAEQLVKPLPY-UHFFFAOYSA-N
MW296.30 g/mol
LogP2.28
Rot. Bonds2

About 1-methyl-3-phenyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole

1-methyl-3-phenyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole (PubChem CID 63710175) has the molecular formula C14H15F3N4 and a molecular weight of 296.30 g/mol. Its IUPAC name is 1-methyl-3-phenyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-3-phenyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
PubChem CID63710175
Molecular FormulaC14H15F3N4
Molecular Weight296.30 g/mol
Exact Mass296.12
IUPAC Name1-methyl-3-phenyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole
SMILESCn1nc(-c2ccccc2)nc1C1(C(F)(F)F)CCNC1
InChIInChI=1S/C14H15F3N4/c1-21-12(13(14(15,16)17)7-8-18-9-13)19-11(20-21)10-5-3-2-4-6-10/h2-6,18H,7-9H2,1H3
InChIKeyRFGVAEQLVKPLPY-UHFFFAOYSA-N
XLogP2.28
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-phenyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
The IUPAC name of 1-methyl-3-phenyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole (CID 63710175) is 1-methyl-3-phenyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole.
What is the SMILES notation for 1-methyl-3-phenyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
The canonical SMILES for 1-methyl-3-phenyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole is Cn1nc(-c2ccccc2)nc1C1(C(F)(F)F)CCNC1.
What is the InChIKey of 1-methyl-3-phenyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
The InChIKey is RFGVAEQLVKPLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F3N4/c1-21-12(13(14(15,16)17)7-8-18-9-13)19-11(20-21)10-5-3-2-4-6-10/h2-6,18H,7-9H2,1H3.
What are the key properties of 1-methyl-3-phenyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole?
1-methyl-3-phenyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole has a molecular weight of 296.30 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-phenyl-5-[3-(trifluoromethyl)pyrrolidin-3-yl]-1,2,4-triazole is sourced from PubChem (CID 63710175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).