1,3-bis(prop-2-enyl)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-1,3,5-triazinane-2,4,6-trione

C18H16F3N7O3 — CID 55861063

IUPAC1,3-bis(prop-2-enyl)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C18H16F3N7O3/c1-3-9-25-15(29)26(10-4-2)17(31)27(16(25)30)11-14-22-23-24-28(14)13-7-5-12(6-8-13)18(19,20)21/h3-8H,1-2,9-11H2
InChIKeyLOYFSVWLSUKTQE-UHFFFAOYSA-N
MW435.37 g/mol
LogP0.59
Rot. Bonds7

About 1,3-bis(prop-2-enyl)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-1,3,5-triazinane-2,4,6-trione

1,3-bis(prop-2-enyl)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 55861063) has the molecular formula C18H16F3N7O3 and a molecular weight of 435.37 g/mol. Its IUPAC name is 1,3-bis(prop-2-enyl)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis(prop-2-enyl)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID55861063
Molecular FormulaC18H16F3N7O3
Molecular Weight435.37 g/mol
Exact Mass435.13
IUPAC Name1,3-bis(prop-2-enyl)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC=C)c(=O)n(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)c1=O
InChIInChI=1S/C18H16F3N7O3/c1-3-9-25-15(29)26(10-4-2)17(31)27(16(25)30)11-14-22-23-24-28(14)13-7-5-12(6-8-13)18(19,20)21/h3-8H,1-2,9-11H2
InChIKeyLOYFSVWLSUKTQE-UHFFFAOYSA-N
XLogP0.59
TPSA109.60 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.37
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-{1-[1-(4-Fluoro-benzyl)-1H-tetrazol-5-ylmethyl]-piperidin-4-yl}-3-(2-fluoro-phenyl)-urea
CID 651222
1-(1-Phenyltetrazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperazine
CID 2419803
1-(1-p-Tolyl-1H-tetrazol-5-ylmethyl)-piperidine
CID 3131950
2-(benzylthio)-1-(4-((1-(3,4-difluorophenyl)-1H-tetrazol-5-yl)methyl)piperazin-1-yl)ethanone
CID 30858261
N-(3-fluoro-4-methylphenyl)-4-[1-[3-(trifluoromethyl)phenyl]tetrazol-5-yl]piperazine-1-carboxamide
CID 134787967
N-(3-fluoro-4-methylphenyl)-4-[1-(4-fluoro-3-methylphenyl)tetrazol-5-yl]piperazine-1-carboxamide
CID 134790238
methyl 4-((1-(3,4-difluorophenyl)-1H-tetrazol-5-yl)methyl)piperazine-1-carboxylate
CID 30858285
N-(3-fluoro-4-methylphenyl)-4-(1-phenyltetrazol-5-yl)piperazine-1-carboxamide
CID 134788657
4-[1-(4-ethylphenyl)tetrazol-5-yl]-N-(3-fluoro-4-methylphenyl)piperazine-1-carboxamide
CID 134789087
4-({1-[3-(trifluoromethyl)phenyl]-1H-tetrazol-5-yl}methyl)morpholine
CID 4562244
N-(4-methylphenyl)-4-(1-phenyltetrazol-5-yl)piperazine-1-carboxamide
CID 134790678
1-[(1-Tert-butyltetrazol-5-yl)methyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 1443786

Frequently Asked Questions

What is the IUPAC name of 1,3-bis(prop-2-enyl)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis(prop-2-enyl)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-1,3,5-triazinane-2,4,6-trione (CID 55861063) is 1,3-bis(prop-2-enyl)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis(prop-2-enyl)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis(prop-2-enyl)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(CC=C)c(=O)n(Cc2nnnn2-c2ccc(C(F)(F)F)cc2)c1=O.
What is the InChIKey of 1,3-bis(prop-2-enyl)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is LOYFSVWLSUKTQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N7O3/c1-3-9-25-15(29)26(10-4-2)17(31)27(16(25)30)11-14-22-23-24-28(14)13-7-5-12(6-8-13)18(19,20)21/h3-8H,1-2,9-11H2.
What are the key properties of 1,3-bis(prop-2-enyl)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-1,3,5-triazinane-2,4,6-trione?
1,3-bis(prop-2-enyl)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 435.37 g/mol, XLogP of 0.59, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(prop-2-enyl)-5-[[1-[4-(trifluoromethyl)phenyl]tetrazol-5-yl]methyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 55861063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).