1-(2-ethoxyethyl)-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(3,3,3-trifluoropropyl)-1,2,4-triazole

C18H21F3N6O — CID 154850734

IUPAC1-(2-ethoxyethyl)-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESCCOCCn1nc(CCC(F)(F)F)nc1-c1ccc(-c2n[nH]c(C)n2)cc1
InChIInChI=1S/C18H21F3N6O/c1-3-28-11-10-27-17(23-15(26-27)8-9-18(19,20)21)14-6-4-13(5-7-14)16-22-12(2)24-25-16/h4-7H,3,8-11H2,1-2H3,(H,22,24,25)
InChIKeySIKKMUCZJMOJDF-UHFFFAOYSA-N
MW394.40 g/mol
LogP3.57
Rot. Bonds8

About 1-(2-ethoxyethyl)-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(3,3,3-trifluoropropyl)-1,2,4-triazole

1-(2-ethoxyethyl)-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(3,3,3-trifluoropropyl)-1,2,4-triazole (PubChem CID 154850734) has the molecular formula C18H21F3N6O and a molecular weight of 394.40 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(3,3,3-trifluoropropyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(3,3,3-trifluoropropyl)-1,2,4-triazole
PubChem CID154850734
Molecular FormulaC18H21F3N6O
Molecular Weight394.40 g/mol
Exact Mass394.17
IUPAC Name1-(2-ethoxyethyl)-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(3,3,3-trifluoropropyl)-1,2,4-triazole
SMILESCCOCCn1nc(CCC(F)(F)F)nc1-c1ccc(-c2n[nH]c(C)n2)cc1
InChIInChI=1S/C18H21F3N6O/c1-3-28-11-10-27-17(23-15(26-27)8-9-18(19,20)21)14-6-4-13(5-7-14)16-22-12(2)24-25-16/h4-7H,3,8-11H2,1-2H3,(H,22,24,25)
InChIKeySIKKMUCZJMOJDF-UHFFFAOYSA-N
XLogP3.57
TPSA81.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-((1R,3S)-3-(3-(3-fluoro-4-(trifluoromethyl)phenyl)-1-isopropyl-1H-1,2,4-triazol-5-yl)cyclopentyl)morpholine
CID 176356179
4-((1S,3R)-3-(3-(3-fluoro-4-(trifluoromethyl)phenyl)-1-isopropyl-1H-1,2,4-triazol-5-yl)cyclopentyl)morpholine
CID 176356190
4-((1S,3S)-3-(3-(3-fluoro-4-(trifluoromethyl)phenyl)-1-isopropyl-1H-1,2,4-triazol-5-yl)cyclopentyl)morpholine
CID 176356220
4-((1R,3R)-3-(3-(3-fluoro-4-(trifluoromethyl)phenyl)-1-isopropyl-1H-1,2,4-triazol-5-yl)cyclopentyl)morpholine
CID 176356307
3-Methoxymethyl-5-propyl-4-[(2'-(1H-tetrazol-5-yl)biphenyl-4-yl)methyl]-1,2,4-triazole
CID 14987346
1-{3-(2-methoxyethyl)-5-[4-(2-methyl-2H-tetrazol-5-yl)phenyl]-1H-1,2,4-triazol-1-yl}butan-2-ol
CID 72894781
[2-[3-(4-fluorophenyl)-1H-1,2,4-triazol-5-yl]pyrrolidin-1-yl]-morpholin-4-ylmethanone
CID 126468434
4-{3-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]-1-methylpropyl}morpholine
CID 131896049
5-[3-[[4-[[3-butyl-5-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19903500
5-[3-[[4-[[3-(1,1-difluoropropyl)-5-pentyl-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19903536
5-[3-[[4-[[5-[(E)-but-2-enyl]-3-(1,1-difluorobutyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19903614
5-[3-[[4-[[5-butyl-3-(1,1-difluoroethyl)-1,2,4-triazol-1-yl]methyl]phenyl]methyl]phenyl]-2H-tetrazole
CID 19903745

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The IUPAC name of 1-(2-ethoxyethyl)-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(3,3,3-trifluoropropyl)-1,2,4-triazole (CID 154850734) is 1-(2-ethoxyethyl)-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(3,3,3-trifluoropropyl)-1,2,4-triazole.
What is the SMILES notation for 1-(2-ethoxyethyl)-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The canonical SMILES for 1-(2-ethoxyethyl)-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(3,3,3-trifluoropropyl)-1,2,4-triazole is CCOCCn1nc(CCC(F)(F)F)nc1-c1ccc(-c2n[nH]c(C)n2)cc1.
What is the InChIKey of 1-(2-ethoxyethyl)-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(3,3,3-trifluoropropyl)-1,2,4-triazole?
The InChIKey is SIKKMUCZJMOJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N6O/c1-3-28-11-10-27-17(23-15(26-27)8-9-18(19,20)21)14-6-4-13(5-7-14)16-22-12(2)24-25-16/h4-7H,3,8-11H2,1-2H3,(H,22,24,25).
What are the key properties of 1-(2-ethoxyethyl)-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(3,3,3-trifluoropropyl)-1,2,4-triazole?
1-(2-ethoxyethyl)-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(3,3,3-trifluoropropyl)-1,2,4-triazole has a molecular weight of 394.40 g/mol, XLogP of 3.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-5-[4-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(3,3,3-trifluoropropyl)-1,2,4-triazole is sourced from PubChem (CID 154850734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).