cyclohexa-2,4-dien-1-ylmethyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate

C24H21F3N4O3 — CID 148985586

IUPACcyclohexa-2,4-dien-1-ylmethyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)OCC1C=CC=CC1
InChIInChI=1S/C24H21F3N4O3/c25-24(26,27)34-21-12-10-20(11-13-21)31-16-29-22(30-31)19-8-6-17(7-9-19)14-28-23(32)33-15-18-4-2-1-3-5-18/h1-4,6-13,16,18H,5,14-15H2,(H,28,32)
InChIKeyPWPFXSIGWXPQFO-UHFFFAOYSA-N
MW470.45 g/mol
LogP5.19
Rot. Bonds7

About cyclohexa-2,4-dien-1-ylmethyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate

cyclohexa-2,4-dien-1-ylmethyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate (PubChem CID 148985586) has the molecular formula C24H21F3N4O3 and a molecular weight of 470.45 g/mol. Its IUPAC name is cyclohexa-2,4-dien-1-ylmethyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Namecyclohexa-2,4-dien-1-ylmethyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
PubChem CID148985586
Molecular FormulaC24H21F3N4O3
Molecular Weight470.45 g/mol
Exact Mass470.16
IUPAC Namecyclohexa-2,4-dien-1-ylmethyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
SMILESO=C(NCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)OCC1C=CC=CC1
InChIInChI=1S/C24H21F3N4O3/c25-24(26,27)34-21-12-10-20(11-13-21)31-16-29-22(30-31)19-8-6-17(7-9-19)14-28-23(32)33-15-18-4-2-1-3-5-18/h1-4,6-13,16,18H,5,14-15H2,(H,28,32)
InChIKeyPWPFXSIGWXPQFO-UHFFFAOYSA-N
XLogP5.19
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.45
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
CID 90404128
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727693
1-(4-chlorophenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
CID 118675219
ethane;2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]acetamide
CID 144727692
1-(2-ethylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
CID 118675229
1-(3-methylphenyl)-3-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]urea
CID 118675039
1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropan-1-amine
CID 90412866
[2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]cyclopropyl]urea
CID 129294677
2-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenoxy]acetic acid
CID 137374080
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]carbamate
CID 88857811
tert-butyl N-[[4-[1-(4-methylphenyl)-1,2,4-triazol-3-yl]phenyl]methyl]carbamate
CID 90439618
benzyl N-[1-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]cyclopropyl]carbamate
CID 90438212

Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,4-dien-1-ylmethyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate?
The IUPAC name of cyclohexa-2,4-dien-1-ylmethyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate (CID 148985586) is cyclohexa-2,4-dien-1-ylmethyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate.
What is the SMILES notation for cyclohexa-2,4-dien-1-ylmethyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate?
The canonical SMILES for cyclohexa-2,4-dien-1-ylmethyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate is O=C(NCc1ccc(-c2ncn(-c3ccc(OC(F)(F)F)cc3)n2)cc1)OCC1C=CC=CC1.
What is the InChIKey of cyclohexa-2,4-dien-1-ylmethyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate?
The InChIKey is PWPFXSIGWXPQFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N4O3/c25-24(26,27)34-21-12-10-20(11-13-21)31-16-29-22(30-31)19-8-6-17(7-9-19)14-28-23(32)33-15-18-4-2-1-3-5-18/h1-4,6-13,16,18H,5,14-15H2,(H,28,32).
What are the key properties of cyclohexa-2,4-dien-1-ylmethyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate?
cyclohexa-2,4-dien-1-ylmethyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate has a molecular weight of 470.45 g/mol, XLogP of 5.19, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,4-dien-1-ylmethyl N-[[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 148985586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).