2-[(E)-2-[4-bromo-1-(2,2-difluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine

C14H13BrF2N6 — CID 118111724

IUPAC2-[(E)-2-[4-bromo-1-(2,2-difluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCc1cnc(C)n2nc(/C=C/c3nc(Br)cn3CC(F)F)nc12
InChIInChI=1S/C14H13BrF2N6/c1-8-5-18-9(2)23-14(8)20-12(21-23)3-4-13-19-10(15)6-22(13)7-11(16)17/h3-6,11H,7H2,1-2H3/b4-3+
InChIKeyKAUCGGTVRDBZGW-ONEGZZNKSA-N
MW383.20 g/mol
LogP3.14
Rot. Bonds4

About 2-[(E)-2-[4-bromo-1-(2,2-difluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine

2-[(E)-2-[4-bromo-1-(2,2-difluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine (PubChem CID 118111724) has the molecular formula C14H13BrF2N6 and a molecular weight of 383.20 g/mol. Its IUPAC name is 2-[(E)-2-[4-bromo-1-(2,2-difluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine.

Molecular Properties

Compound Name2-[(E)-2-[4-bromo-1-(2,2-difluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine
PubChem CID118111724
Molecular FormulaC14H13BrF2N6
Molecular Weight383.20 g/mol
Exact Mass382.04
IUPAC Name2-[(E)-2-[4-bromo-1-(2,2-difluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine
SMILESCc1cnc(C)n2nc(/C=C/c3nc(Br)cn3CC(F)F)nc12
InChIInChI=1S/C14H13BrF2N6/c1-8-5-18-9(2)23-14(8)20-12(21-23)3-4-13-19-10(15)6-22(13)7-11(16)17/h3-6,11H,7H2,1-2H3/b4-3+
InChIKeyKAUCGGTVRDBZGW-ONEGZZNKSA-N
XLogP3.14
TPSA60.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.20
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-[4-bromo-1-(2,2-difluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine?
The IUPAC name of 2-[(E)-2-[4-bromo-1-(2,2-difluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine (CID 118111724) is 2-[(E)-2-[4-bromo-1-(2,2-difluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine.
What is the SMILES notation for 2-[(E)-2-[4-bromo-1-(2,2-difluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine?
The canonical SMILES for 2-[(E)-2-[4-bromo-1-(2,2-difluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine is Cc1cnc(C)n2nc(/C=C/c3nc(Br)cn3CC(F)F)nc12.
What is the InChIKey of 2-[(E)-2-[4-bromo-1-(2,2-difluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine?
The InChIKey is KAUCGGTVRDBZGW-ONEGZZNKSA-N. The full InChI is InChI=1S/C14H13BrF2N6/c1-8-5-18-9(2)23-14(8)20-12(21-23)3-4-13-19-10(15)6-22(13)7-11(16)17/h3-6,11H,7H2,1-2H3/b4-3+.
What are the key properties of 2-[(E)-2-[4-bromo-1-(2,2-difluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine?
2-[(E)-2-[4-bromo-1-(2,2-difluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine has a molecular weight of 383.20 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-[4-bromo-1-(2,2-difluoroethyl)imidazol-2-yl]ethenyl]-5,8-dimethyl-[1,2,4]triazolo[1,5-c]pyrimidine is sourced from PubChem (CID 118111724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).