CID 143324042

C18H18F6N4O2S2 — CID 143324042

IUPAC—
SMILESCC(=O)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1.CC1=CC(F)=C(F)C=C(F)C1.S=S
InChIInChI=1S/C10H11F3N4O2.C8H7F3.S2/c1-6(18)4-8(19)16-2-3-17-7(5-16)14-15-9(17)10(11,12)13;1-5-2-6(9)4-8(11)7(10)3-5;1-2/h2-5H2,1H3;3-4H,2H2,1H3;
InChIKeyLDEBCVOYGLSEGA-UHFFFAOYSA-N
MW500.49 g/mol
LogP3.95
Rot. Bonds2

About CID 143324042

CID 143324042 (PubChem CID 143324042) has the molecular formula C18H18F6N4O2S2 and a molecular weight of 500.49 g/mol.

Molecular Properties

Compound NameCID 143324042
PubChem CID143324042
Molecular FormulaC18H18F6N4O2S2
Molecular Weight500.49 g/mol
Exact Mass500.08
IUPAC Name—
SMILESCC(=O)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1.CC1=CC(F)=C(F)C=C(F)C1.S=S
InChIInChI=1S/C10H11F3N4O2.C8H7F3.S2/c1-6(18)4-8(19)16-2-3-17-7(5-16)14-15-9(17)10(11,12)13;1-5-2-6(9)4-8(11)7(10)3-5;1-2/h2-5H2,1H3;3-4H,2H2,1H3;
InChIKeyLDEBCVOYGLSEGA-UHFFFAOYSA-N
XLogP3.95
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.49
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3Z,5E)-6-ethoxy-3-(1-fluoroethenyl)-1-[8-methyl-2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]hepta-3,5-dien-1-one
CID 89036953
(6E,8E)-7,8,10-trifluoro-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]undeca-6,8,10-triene-1,3-dione
CID 118476140
1-[5,8-dimethyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(1-fluoroethenyl)hexa-3,5-dien-1-one
CID 123302916
1-[5,5-Dimethyl-3-(trifluoromethyl)-6,8-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]-3-(1-fluoroethenyl)hexa-3,5-dien-1-one
CID 123573784
4-(2,4,5-trifluorocyclohexa-1,3-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione
CID 132042372
4-(1,4,6-trifluorocyclohexa-2,4-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione
CID 141740047
CID 142943154
CID 142943154
4-(2,4,5-trifluorocyclohexa-1,5-dien-1-yl)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]butane-1,3-dione
CID 147935964
(E,5Z)-6,8-difluoro-5-(2-fluoropropylidene)-1-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]non-6-ene-1,3-dione
CID 142943155

Frequently Asked Questions

What is the IUPAC name of CID 143324042?
The IUPAC name of CID 143324042 (CID 143324042) is not available.
What is the SMILES notation for CID 143324042?
The canonical SMILES for CID 143324042 is CC(=O)CC(=O)N1CCn2c(nnc2C(F)(F)F)C1.CC1=CC(F)=C(F)C=C(F)C1.S=S.
What is the InChIKey of CID 143324042?
The InChIKey is LDEBCVOYGLSEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11F3N4O2.C8H7F3.S2/c1-6(18)4-8(19)16-2-3-17-7(5-16)14-15-9(17)10(11,12)13;1-5-2-6(9)4-8(11)7(10)3-5;1-2/h2-5H2,1H3;3-4H,2H2,1H3;.
What are the key properties of CID 143324042?
CID 143324042 has a molecular weight of 500.49 g/mol, XLogP of 3.95, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 143324042 is sourced from PubChem (CID 143324042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).