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

C15H17F3N4 — CID 154929674

IUPAC1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1nc(CN2CCCC2)nc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N4/c1-21-14(11-5-4-6-12(9-11)15(16,17)18)19-13(20-21)10-22-7-2-3-8-22/h4-6,9H,2-3,7-8,10H2,1H3
InChIKeyLRROJVGKLAWQDT-UHFFFAOYSA-N
MW310.32 g/mol
LogP3.10
Rot. Bonds3

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

1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazole (PubChem CID 154929674) 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-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
PubChem CID154929674
Molecular FormulaC15H17F3N4
Molecular Weight310.32 g/mol
Exact Mass310.14
IUPAC Name1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazole
SMILESCn1nc(CN2CCCC2)nc1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C15H17F3N4/c1-21-14(11-5-4-6-12(9-11)15(16,17)18)19-13(20-21)10-22-7-2-3-8-22/h4-6,9H,2-3,7-8,10H2,1H3
InChIKeyLRROJVGKLAWQDT-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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Related Compounds

1-methyl-5-(4-methylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 154929697
5-methyl-4-(pyrrolidin-1-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole
CID 56758334
1-methyl-5-(4-propan-2-ylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 154929730
4-(1,4-diazepan-1-ylmethyl)-5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazole;dihydrochloride
CID 154889410
2-[4-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperazin-1-yl]ethanol
CID 56757456
ethyl 4-[[5-[3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-3-yl]methyl]piperazine-1-carboxylate
CID 10045540
[1-methyl-5-[3-(1-pyrrolidin-1-ylethyl)phenyl]-1,2,4-triazol-3-yl]methanol
CID 155497871
4-(3-pyrrolidin-1-ylpropyl)-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 69046496
4-methyl-N-(4-pyrrolidin-1-ylbutyl)-2-[3-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxamide
CID 59338656
(3S)-1-[[5-methyl-2-[3-(trifluoromethyl)phenyl]-1,3-oxazol-4-yl]methyl]piperidine-3-carbonitrile
CID 95216916
N-(2-pyrrolidin-1-ylethyl)-4-(trichloromethyl)-6-[3-(trifluoromethyl)phenyl]-1,3,5-triazin-2-amine
CID 118250345
4-[3-(azepan-1-yl)propyl]-6-[3-(trifluoromethyl)phenyl]pyrimidine-2-carbonitrile
CID 69047776

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The IUPAC name of 1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazole (CID 154929674) is 1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The canonical SMILES for 1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is Cn1nc(CN2CCCC2)nc1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
The InChIKey is LRROJVGKLAWQDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17F3N4/c1-21-14(11-5-4-6-12(9-11)15(16,17)18)19-13(20-21)10-22-7-2-3-8-22/h4-6,9H,2-3,7-8,10H2,1H3.
What are the key properties of 1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[3-(trifluoromethyl)phenyl]-1,2,4-triazole?
1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[3-(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-[3-(trifluoromethyl)phenyl]-1,2,4-triazole is sourced from PubChem (CID 154929674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).