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

C15H17F3N4 — CID 154929638

IUPAC1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1nc(CN2CCCC2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H17F3N4/c1-21-14(11-4-6-12(7-5-11)15(16,17)18)19-13(20-21)10-22-8-2-3-9-22/h4-7H,2-3,8-10H2,1H3
InChIKeyVMMUKEVOXVFKOG-UHFFFAOYSA-N
MW310.32 g/mol
LogP3.10
Rot. Bonds3

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

1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 154929638) has the molecular formula C15H17F3N4 and a molecular weight of 310.32 g/mol. Its IUPAC name is 1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID154929638
Molecular FormulaC15H17F3N4
Molecular Weight310.32 g/mol
Exact Mass310.14
IUPAC Name1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1nc(CN2CCCC2)nc1-c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H17F3N4/c1-21-14(11-4-6-12(7-5-11)15(16,17)18)19-13(20-21)10-22-8-2-3-9-22/h4-7H,2-3,8-10H2,1H3
InChIKeyVMMUKEVOXVFKOG-UHFFFAOYSA-N
XLogP3.10
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 154929638) is 1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole is Cn1nc(CN2CCCC2)nc1-c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is VMMUKEVOXVFKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4/c1-21-14(11-4-6-12(7-5-11)15(16,17)18)19-13(20-21)10-22-8-2-3-9-22/h4-7H,2-3,8-10H2,1H3.
What are the key properties of 1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole?
1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole has a molecular weight of 310.32 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 154929638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).