3-[4-(5,7-difluorocyclohepta-1,3,5-trien-1-yl)pentyl]-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

C16H18F5N3 — CID 143218128

IUPAC3-[4-(5,7-difluorocyclohepta-1,3,5-trien-1-yl)pentyl]-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
SMILESCC(CCCc1n[nH]c(CC(F)(F)F)n1)C1=CC=CC(F)=CC1F
InChIInChI=1S/C16H18F5N3/c1-10(12-6-3-5-11(17)8-13(12)18)4-2-7-14-22-15(24-23-14)9-16(19,20)21/h3,5-6,8,10,13H,2,4,7,9H2,1H3,(H,22,23,24)
InChIKeyCVJPFZJMZQOCGW-UHFFFAOYSA-N
MW347.33 g/mol
LogP4.56
Rot. Bonds6

About 3-[4-(5,7-difluorocyclohepta-1,3,5-trien-1-yl)pentyl]-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole

3-[4-(5,7-difluorocyclohepta-1,3,5-trien-1-yl)pentyl]-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole (PubChem CID 143218128) has the molecular formula C16H18F5N3 and a molecular weight of 347.33 g/mol. Its IUPAC name is 3-[4-(5,7-difluorocyclohepta-1,3,5-trien-1-yl)pentyl]-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-[4-(5,7-difluorocyclohepta-1,3,5-trien-1-yl)pentyl]-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
PubChem CID143218128
Molecular FormulaC16H18F5N3
Molecular Weight347.33 g/mol
Exact Mass347.14
IUPAC Name3-[4-(5,7-difluorocyclohepta-1,3,5-trien-1-yl)pentyl]-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
SMILESCC(CCCc1n[nH]c(CC(F)(F)F)n1)C1=CC=CC(F)=CC1F
InChIInChI=1S/C16H18F5N3/c1-10(12-6-3-5-11(17)8-13(12)18)4-2-7-14-22-15(24-23-14)9-16(19,20)21/h3,5-6,8,10,13H,2,4,7,9H2,1H3,(H,22,23,24)
InChIKeyCVJPFZJMZQOCGW-UHFFFAOYSA-N
XLogP4.56
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[4-(5,7-difluorocyclohepta-1,3,5-trien-1-yl)pentyl]-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(cyclopenta-1,3-dien-1-ylmethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 100978616
5-[5-(6,7-difluorocyclohepta-1,4,6-trien-1-yl)hexyl]-3-[1-(trifluoromethyl)cyclopropyl]-1H-1,2,4-triazole
CID 143218063
5-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazol-3-amine
CID 162543317
5-heptyl-3-[1-[(3E)-6-methylhepta-1,3,5-trien-3-yl]cyclopentyl]-1H-1,2,4-triazole
CID 142840529
3-(1-cyclopropylethenyl)-5-[3-(2-methylcyclohexa-2,4-dien-1-yl)butyl]-1H-1,2,4-triazole
CID 175613552

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5,7-difluorocyclohepta-1,3,5-trien-1-yl)pentyl]-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole?
The IUPAC name of 3-[4-(5,7-difluorocyclohepta-1,3,5-trien-1-yl)pentyl]-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole (CID 143218128) is 3-[4-(5,7-difluorocyclohepta-1,3,5-trien-1-yl)pentyl]-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 3-[4-(5,7-difluorocyclohepta-1,3,5-trien-1-yl)pentyl]-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole?
The canonical SMILES for 3-[4-(5,7-difluorocyclohepta-1,3,5-trien-1-yl)pentyl]-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole is CC(CCCc1n[nH]c(CC(F)(F)F)n1)C1=CC=CC(F)=CC1F.
What is the InChIKey of 3-[4-(5,7-difluorocyclohepta-1,3,5-trien-1-yl)pentyl]-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole?
The InChIKey is CVJPFZJMZQOCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F5N3/c1-10(12-6-3-5-11(17)8-13(12)18)4-2-7-14-22-15(24-23-14)9-16(19,20)21/h3,5-6,8,10,13H,2,4,7,9H2,1H3,(H,22,23,24).
What are the key properties of 3-[4-(5,7-difluorocyclohepta-1,3,5-trien-1-yl)pentyl]-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole?
3-[4-(5,7-difluorocyclohepta-1,3,5-trien-1-yl)pentyl]-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole has a molecular weight of 347.33 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5,7-difluorocyclohepta-1,3,5-trien-1-yl)pentyl]-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 143218128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).