1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]-3-(2,2,2-trifluoroethyl)urea

C15H15F3N6O — CID 166936433

IUPAC1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESC=C(CCn1cnc2cnc3[nH]ccc3c21)NC(=O)NCC(F)(F)F
InChIInChI=1S/C15H15F3N6O/c1-9(23-14(25)21-7-15(16,17)18)3-5-24-8-22-11-6-20-13-10(12(11)24)2-4-19-13/h2,4,6,8H,1,3,5,7H2,(H,19,20)(H2,21,23,25)
InChIKeyIOBJDVQCBHDKQW-UHFFFAOYSA-N
MW352.32 g/mol
LogP2.68
Rot. Bonds5

About 1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]-3-(2,2,2-trifluoroethyl)urea

1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 166936433) has the molecular formula C15H15F3N6O and a molecular weight of 352.32 g/mol. Its IUPAC name is 1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID166936433
Molecular FormulaC15H15F3N6O
Molecular Weight352.32 g/mol
Exact Mass352.13
IUPAC Name1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]-3-(2,2,2-trifluoroethyl)urea
SMILESC=C(CCn1cnc2cnc3[nH]ccc3c21)NC(=O)NCC(F)(F)F
InChIInChI=1S/C15H15F3N6O/c1-9(23-14(25)21-7-15(16,17)18)3-5-24-8-22-11-6-20-13-10(12(11)24)2-4-19-13/h2,4,6,8H,1,3,5,7H2,(H,19,20)(H2,21,23,25)
InChIKeyIOBJDVQCBHDKQW-UHFFFAOYSA-N
XLogP2.68
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]-3-(2,2,2-trifluoroethyl)urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]-3-(2,2,2-trifluoroethyl)urea (CID 166936433) is 1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]-3-(2,2,2-trifluoroethyl)urea is C=C(CCn1cnc2cnc3[nH]ccc3c21)NC(=O)NCC(F)(F)F.
What is the InChIKey of 1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is IOBJDVQCBHDKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N6O/c1-9(23-14(25)21-7-15(16,17)18)3-5-24-8-22-11-6-20-13-10(12(11)24)2-4-19-13/h2,4,6,8H,1,3,5,7H2,(H,19,20)(H2,21,23,25).
What are the key properties of 1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]-3-(2,2,2-trifluoroethyl)urea?
1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 352.32 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)but-1-en-2-yl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 166936433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).