1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-pyrazin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

C16H12BrClF3N7O — CID 171409313

IUPAC1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-pyrazin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESC[C@H](NC(=O)Nc1cc(C(F)(F)F)c(Cl)cc1Br)c1ncnn1-c1cnccn1
InChIInChI=1S/C16H12BrClF3N7O/c1-8(14-24-7-25-28(14)13-6-22-2-3-23-13)26-15(29)27-12-4-9(16(19,20)21)11(18)5-10(12)17/h2-8H,1H3,(H2,26,27,29)/t8-/m0/s1
InChIKeySPOADWGJHHHQSL-QMMMGPOBSA-N
MW490.67 g/mol
LogP4.37
Rot. Bonds4

About 1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-pyrazin-2-yl-1,2,4-triazol-3-yl)ethyl]urea

1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-pyrazin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (PubChem CID 171409313) has the molecular formula C16H12BrClF3N7O and a molecular weight of 490.67 g/mol. Its IUPAC name is 1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-pyrazin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.

Molecular Properties

Compound Name1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-pyrazin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
PubChem CID171409313
Molecular FormulaC16H12BrClF3N7O
Molecular Weight490.67 g/mol
Exact Mass488.99
IUPAC Name1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-pyrazin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
SMILESC[C@H](NC(=O)Nc1cc(C(F)(F)F)c(Cl)cc1Br)c1ncnn1-c1cnccn1
InChIInChI=1S/C16H12BrClF3N7O/c1-8(14-24-7-25-28(14)13-6-22-2-3-23-13)26-15(29)27-12-4-9(16(19,20)21)11(18)5-10(12)17/h2-8H,1H3,(H2,26,27,29)/t8-/m0/s1
InChIKeySPOADWGJHHHQSL-QMMMGPOBSA-N
XLogP4.37
TPSA97.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.67
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 171409444
1-[2,4-dichloro-5-(trifluoromethyl)phenyl]-3-[(1R)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409240
1-[2,4-dibromo-5-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409290
1-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]-3-[2,4-dichloro-5-(trifluoromethyl)phenyl]urea
CID 174221856
1-[4-chloro-2-methylsulfanyl-5-(trifluoromethyl)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174221870
1-[(1S)-1-[2-(5-cyano-1,3-thiazol-2-yl)-1,2,4-triazol-3-yl]ethyl]-3-[2,4-dichloro-5-(trifluoromethyl)phenyl]urea
CID 171409198
1-(4-bromo-2-chloro-5-fluorophenyl)-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409328
1-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(1S)-1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 171409532
1-(5-bromo-2-chloro-4-methylphenyl)-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174222205
1-[2-bromo-4-fluoro-5-(trifluoromethoxy)phenyl]-3-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 174222002
1-[2-bromo-4-fluoro-5-(trifluoromethoxy)phenyl]-3-[(1S)-1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]urea
CID 171409273
1-[2,4-bis(trifluoromethyl)phenyl]-3-[1-[2-(5-cyano-2-pyridinyl)-1,2,4-triazol-3-yl]ethyl]urea
CID 171409523

Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-pyrazin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The IUPAC name of 1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-pyrazin-2-yl-1,2,4-triazol-3-yl)ethyl]urea (CID 171409313) is 1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-pyrazin-2-yl-1,2,4-triazol-3-yl)ethyl]urea.
What is the SMILES notation for 1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-pyrazin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The canonical SMILES for 1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-pyrazin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is C[C@H](NC(=O)Nc1cc(C(F)(F)F)c(Cl)cc1Br)c1ncnn1-c1cnccn1.
What is the InChIKey of 1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-pyrazin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
The InChIKey is SPOADWGJHHHQSL-QMMMGPOBSA-N. The full InChI is InChI=1S/C16H12BrClF3N7O/c1-8(14-24-7-25-28(14)13-6-22-2-3-23-13)26-15(29)27-12-4-9(16(19,20)21)11(18)5-10(12)17/h2-8H,1H3,(H2,26,27,29)/t8-/m0/s1.
What are the key properties of 1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-pyrazin-2-yl-1,2,4-triazol-3-yl)ethyl]urea?
1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-pyrazin-2-yl-1,2,4-triazol-3-yl)ethyl]urea has a molecular weight of 490.67 g/mol, XLogP of 4.37, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-4-chloro-5-(trifluoromethyl)phenyl]-3-[(1S)-1-(2-pyrazin-2-yl-1,2,4-triazol-3-yl)ethyl]urea is sourced from PubChem (CID 171409313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).