6-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine

C16H11ClF3N7O — CID 155209003

IUPAC6-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine
SMILESCC(Nc1nc2cc(C(F)(F)F)c(Cl)cc2o1)c1ncnn1-c1ncccn1
InChIInChI=1S/C16H11ClF3N7O/c1-8(13-23-7-24-27(13)14-21-3-2-4-22-14)25-15-26-11-5-9(16(18,19)20)10(17)6-12(11)28-15/h2-8H,1H3,(H,25,26)
InChIKeyGFXQUNOTBCWNJC-UHFFFAOYSA-N
MW409.76 g/mol
LogP4.04
Rot. Bonds4

About 6-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine

6-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine (PubChem CID 155209003) has the molecular formula C16H11ClF3N7O and a molecular weight of 409.76 g/mol. Its IUPAC name is 6-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine.

Molecular Properties

Compound Name6-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine
PubChem CID155209003
Molecular FormulaC16H11ClF3N7O
Molecular Weight409.76 g/mol
Exact Mass409.07
IUPAC Name6-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine
SMILESCC(Nc1nc2cc(C(F)(F)F)c(Cl)cc2o1)c1ncnn1-c1ncccn1
InChIInChI=1S/C16H11ClF3N7O/c1-8(13-23-7-24-27(13)14-21-3-2-4-22-14)25-15-26-11-5-9(16(18,19)20)10(17)6-12(11)28-15/h2-8H,1H3,(H,25,26)
InChIKeyGFXQUNOTBCWNJC-UHFFFAOYSA-N
XLogP4.04
TPSA94.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.76
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine?
The IUPAC name of 6-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine (CID 155209003) is 6-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine.
What is the SMILES notation for 6-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine?
The canonical SMILES for 6-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine is CC(Nc1nc2cc(C(F)(F)F)c(Cl)cc2o1)c1ncnn1-c1ncccn1.
What is the InChIKey of 6-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine?
The InChIKey is GFXQUNOTBCWNJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClF3N7O/c1-8(13-23-7-24-27(13)14-21-3-2-4-22-14)25-15-26-11-5-9(16(18,19)20)10(17)6-12(11)28-15/h2-8H,1H3,(H,25,26).
What are the key properties of 6-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine?
6-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine has a molecular weight of 409.76 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[1-(2-pyrimidin-2-yl-1,2,4-triazol-3-yl)ethyl]-5-(trifluoromethyl)-1,3-benzoxazol-2-amine is sourced from PubChem (CID 155209003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).