1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea

C18H14BrF2N7O2 — CID 174221852

IUPAC1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea
SMILESCC(NC(=O)Nc1ccc(Br)cc1OC(F)F)c1ncnn1-c1ccc(C#N)cn1
InChIInChI=1S/C18H14BrF2N7O2/c1-10(16-24-9-25-28(16)15-5-2-11(7-22)8-23-15)26-18(29)27-13-4-3-12(19)6-14(13)30-17(20)21/h2-6,8-10,17H,1H3,(H2,26,27,29)
InChIKeyBIEZZHBZMHGWQV-UHFFFAOYSA-N
MW478.26 g/mol
LogP3.78
Rot. Bonds6

About 1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea

1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea (PubChem CID 174221852) has the molecular formula C18H14BrF2N7O2 and a molecular weight of 478.26 g/mol. Its IUPAC name is 1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea.

Molecular Properties

Compound Name1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea
PubChem CID174221852
Molecular FormulaC18H14BrF2N7O2
Molecular Weight478.26 g/mol
Exact Mass477.04
IUPAC Name1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea
SMILESCC(NC(=O)Nc1ccc(Br)cc1OC(F)F)c1ncnn1-c1ccc(C#N)cn1
InChIInChI=1S/C18H14BrF2N7O2/c1-10(16-24-9-25-28(16)15-5-2-11(7-22)8-23-15)26-18(29)27-13-4-3-12(19)6-14(13)30-17(20)21/h2-6,8-10,17H,1H3,(H2,26,27,29)
InChIKeyBIEZZHBZMHGWQV-UHFFFAOYSA-N
XLogP3.78
TPSA117.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.26
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea?
The IUPAC name of 1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea (CID 174221852) is 1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea.
What is the SMILES notation for 1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea?
The canonical SMILES for 1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea is CC(NC(=O)Nc1ccc(Br)cc1OC(F)F)c1ncnn1-c1ccc(C#N)cn1.
What is the InChIKey of 1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea?
The InChIKey is BIEZZHBZMHGWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrF2N7O2/c1-10(16-24-9-25-28(16)15-5-2-11(7-22)8-23-15)26-18(29)27-13-4-3-12(19)6-14(13)30-17(20)21/h2-6,8-10,17H,1H3,(H2,26,27,29).
What are the key properties of 1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea?
1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea has a molecular weight of 478.26 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-bromo-2-(difluoromethoxy)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea is sourced from PubChem (CID 174221852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).