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

C16H19F3N4 — CID 162667190

IUPAC1-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESCc1cc(-c2nc(CN3CCCC3)nn2C)ccc1C(F)(F)F
InChIInChI=1S/C16H19F3N4/c1-11-9-12(5-6-13(11)16(17,18)19)15-20-14(21-22(15)2)10-23-7-3-4-8-23/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeySCZGVVSEOVTOEO-UHFFFAOYSA-N
MW324.35 g/mol
LogP3.41
Rot. Bonds3

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

1-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (PubChem CID 162667190) has the molecular formula C16H19F3N4 and a molecular weight of 324.35 g/mol. Its IUPAC name is 1-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
PubChem CID162667190
Molecular FormulaC16H19F3N4
Molecular Weight324.35 g/mol
Exact Mass324.16
IUPAC Name1-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole
SMILESCc1cc(-c2nc(CN3CCCC3)nn2C)ccc1C(F)(F)F
InChIInChI=1S/C16H19F3N4/c1-11-9-12(5-6-13(11)16(17,18)19)15-20-14(21-22(15)2)10-23-7-3-4-8-23/h5-6,9H,3-4,7-8,10H2,1-2H3
InChIKeySCZGVVSEOVTOEO-UHFFFAOYSA-N
XLogP3.41
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.35
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-[2-[4-[(3,5-dibutyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 9931685
N-[[5-(4-tert-butylphenyl)-1-methyl-1,2,4-triazol-3-yl]methyl]-1-cyclopropyl-N-methylmethanamine
CID 154929734
3-(4-Butyl-2-methylphenyl)-4-methyl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 44448649
5-[4''-(2,5-Dibutyl-2H-[1,2,4]triazol-3-ylmethyl)-biphenyl-2-yl]-1H-tetrazole
CID 9823146
4-Methyl-3-(4-pentylphenyl)-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 11581555
4-Methyl-3-naphthalen-2-yl-5-[2-(trifluoromethyl)phenyl]-1,2,4-triazole
CID 44448507
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

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 1-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole (CID 162667190) is 1-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 1-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 1-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is Cc1cc(-c2nc(CN3CCCC3)nn2C)ccc1C(F)(F)F.
What is the InChIKey of 1-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
The InChIKey is SCZGVVSEOVTOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F3N4/c1-11-9-12(5-6-13(11)16(17,18)19)15-20-14(21-22(15)2)10-23-7-3-4-8-23/h5-6,9H,3-4,7-8,10H2,1-2H3.
What are the key properties of 1-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole?
1-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole has a molecular weight of 324.35 g/mol, XLogP of 3.41, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[3-methyl-4-(trifluoromethyl)phenyl]-3-(pyrrolidin-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 162667190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).