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

C18H21F3N4 — CID 162643678

IUPAC1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-triazole
SMILESCn1nc(CN2CCCC2)nc1-c1cccc(C2(C(F)(F)F)CC2)c1
InChIInChI=1S/C18H21F3N4/c1-24-16(22-15(23-24)12-25-9-2-3-10-25)13-5-4-6-14(11-13)17(7-8-17)18(19,20)21/h4-6,11H,2-3,7-10,12H2,1H3
InChIKeyKZYNCQBDMRUDMZ-UHFFFAOYSA-N
MW350.39 g/mol
LogP3.67
Rot. Bonds4

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

1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-triazole (PubChem CID 162643678) has the molecular formula C18H21F3N4 and a molecular weight of 350.39 g/mol. Its IUPAC name is 1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-triazole
PubChem CID162643678
Molecular FormulaC18H21F3N4
Molecular Weight350.39 g/mol
Exact Mass350.17
IUPAC Name1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-triazole
SMILESCn1nc(CN2CCCC2)nc1-c1cccc(C2(C(F)(F)F)CC2)c1
InChIInChI=1S/C18H21F3N4/c1-24-16(22-15(23-24)12-25-9-2-3-10-25)13-5-4-6-14(11-13)17(7-8-17)18(19,20)21/h4-6,11H,2-3,7-10,12H2,1H3
InChIKeyKZYNCQBDMRUDMZ-UHFFFAOYSA-N
XLogP3.67
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-1-cyclopropyl-N-methylmethanamine
CID 154929734
1-Methyl-3-(pyrrolidin-1-ylmethyl)-5-[4-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-triazole
CID 150285231
5-(4-Cyclopropylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 152658541
5-(2,3-dihydro-1H-inden-5-yl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 153610500
1-[[5-(4-Tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 154929621
1-Benzyl-4-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperazine
CID 154929628
1-Methyl-3-(pyrrolidin-1-ylmethyl)-5-[4-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 154929638
4-Benzyl-1-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]piperidine
CID 154929673
1-[[5-(4-Tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-4-(2-phenylethyl)piperazine
CID 154929675
5-(4-Cyclohexylphenyl)-1-methyl-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 154929720
1-Methyl-5-(4-propan-2-ylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 154929730
1-Methyl-5-(3-phenylphenyl)-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
CID 154929738

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-triazole?
The IUPAC name of 1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-triazole (CID 162643678) is 1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-triazole?
The canonical SMILES for 1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-triazole is Cn1nc(CN2CCCC2)nc1-c1cccc(C2(C(F)(F)F)CC2)c1.
What is the InChIKey of 1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-triazole?
The InChIKey is KZYNCQBDMRUDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4/c1-24-16(22-15(23-24)12-25-9-2-3-10-25)13-5-4-6-14(11-13)17(7-8-17)18(19,20)21/h4-6,11H,2-3,7-10,12H2,1H3.
What are the key properties of 1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-triazole?
1-methyl-3-(pyrrolidin-1-ylmethyl)-5-[3-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-triazole has a molecular weight of 350.39 g/mol, XLogP of 3.67, 4 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-[1-(trifluoromethyl)cyclopropyl]phenyl]-1,2,4-triazole is sourced from PubChem (CID 162643678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).