5-(cyclopenta-1,3-dien-1-ylmethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole

C9H8F3N3 — CID 100978616

IUPAC5-(cyclopenta-1,3-dien-1-ylmethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)(F)c1n[nH]c(CC2=CC=CC2)n1
InChIInChI=1S/C9H8F3N3/c10-9(11,12)8-13-7(14-15-8)5-6-3-1-2-4-6/h1-3H,4-5H2,(H,13,14,15)
InChIKeyODSCGSSHDUANAD-UHFFFAOYSA-N
MW215.18 g/mol
LogP2.25
Rot. Bonds2

About 5-(cyclopenta-1,3-dien-1-ylmethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole

5-(cyclopenta-1,3-dien-1-ylmethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole (PubChem CID 100978616) has the molecular formula C9H8F3N3 and a molecular weight of 215.18 g/mol. Its IUPAC name is 5-(cyclopenta-1,3-dien-1-ylmethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(cyclopenta-1,3-dien-1-ylmethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole
PubChem CID100978616
Molecular FormulaC9H8F3N3
Molecular Weight215.18 g/mol
Exact Mass215.07
IUPAC Name5-(cyclopenta-1,3-dien-1-ylmethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole
SMILESFC(F)(F)c1n[nH]c(CC2=CC=CC2)n1
InChIInChI=1S/C9H8F3N3/c10-9(11,12)8-13-7(14-15-8)5-6-3-1-2-4-6/h1-3H,4-5H2,(H,13,14,15)
InChIKeyODSCGSSHDUANAD-UHFFFAOYSA-N
XLogP2.25
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.18
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

potassium 5-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1H-1,2,4-triazole
CID 58163045
3-(1-cyclohexenyl)-5-(trifluoromethyl)-4H-[1,2,4]triazole
CID 13902214
5-but-3-enyl-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 102108005
3-[4-(5,7-difluorocyclohepta-1,3,5-trien-1-yl)pentyl]-5-(2,2,2-trifluoroethyl)-1H-1,2,4-triazole
CID 143218128
5-[5-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]-1H-1,2,4-triazol-3-amine
CID 162543317
3-cyclohexa-1,5-dien-1-yl-5-propan-2-yl-1H-1,2,4-triazole
CID 17946487
3-cyclohexa-2,4-dien-1-yl-5-methyl-1H-1,2,4-triazole
CID 70331206
3-cyclohexa-2,4-dien-1-yl-5-ethyl-1H-1,2,4-triazole
CID 70334651
5-cyclohexa-2,4-dien-1-yl-3-ethenyl-1H-1,2,4-triazole
CID 91505192
5-methyl-3-[(3E)-2-methylpenta-1,3-dien-3-yl]-1H-1,2,4-triazole
CID 117885874
3-(3-ethenylpent-3-enyl)-5-methyl-1H-1,2,4-triazole
CID 123155201
3-hexa-1,3-dien-2-yl-5-methyl-1H-1,2,4-triazole
CID 123876442

Frequently Asked Questions

What is the IUPAC name of 5-(cyclopenta-1,3-dien-1-ylmethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(cyclopenta-1,3-dien-1-ylmethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole (CID 100978616) is 5-(cyclopenta-1,3-dien-1-ylmethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(cyclopenta-1,3-dien-1-ylmethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(cyclopenta-1,3-dien-1-ylmethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole is FC(F)(F)c1n[nH]c(CC2=CC=CC2)n1.
What is the InChIKey of 5-(cyclopenta-1,3-dien-1-ylmethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole?
The InChIKey is ODSCGSSHDUANAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3N3/c10-9(11,12)8-13-7(14-15-8)5-6-3-1-2-4-6/h1-3H,4-5H2,(H,13,14,15).
What are the key properties of 5-(cyclopenta-1,3-dien-1-ylmethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole?
5-(cyclopenta-1,3-dien-1-ylmethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole has a molecular weight of 215.18 g/mol, XLogP of 2.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopenta-1,3-dien-1-ylmethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole is sourced from PubChem (CID 100978616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).