1-[4,5-dimethyl-6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]benzotriazole

C16H15F3N4 — CID 129170439

IUPAC1-[4,5-dimethyl-6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]benzotriazole
SMILESCc1c(-n2nnc3ccccc32)cnc(C(C)C(F)(F)F)c1C
InChIInChI=1S/C16H15F3N4/c1-9-10(2)15(11(3)16(17,18)19)20-8-14(9)23-13-7-5-4-6-12(13)21-22-23/h4-8,11H,1-3H3
InChIKeyNFEXRYDGSYDOCY-UHFFFAOYSA-N
MW320.32 g/mol
LogP4.10
Rot. Bonds2

About 1-[4,5-dimethyl-6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]benzotriazole

1-[4,5-dimethyl-6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]benzotriazole (PubChem CID 129170439) has the molecular formula C16H15F3N4 and a molecular weight of 320.32 g/mol. Its IUPAC name is 1-[4,5-dimethyl-6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]benzotriazole.

Molecular Properties

Compound Name1-[4,5-dimethyl-6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]benzotriazole
PubChem CID129170439
Molecular FormulaC16H15F3N4
Molecular Weight320.32 g/mol
Exact Mass320.12
IUPAC Name1-[4,5-dimethyl-6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]benzotriazole
SMILESCc1c(-n2nnc3ccccc32)cnc(C(C)C(F)(F)F)c1C
InChIInChI=1S/C16H15F3N4/c1-9-10(2)15(11(3)16(17,18)19)20-8-14(9)23-13-7-5-4-6-12(13)21-22-23/h4-8,11H,1-3H3
InChIKeyNFEXRYDGSYDOCY-UHFFFAOYSA-N
XLogP4.10
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.32
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[4,5-dimethyl-6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]benzotriazole?
The IUPAC name of 1-[4,5-dimethyl-6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]benzotriazole (CID 129170439) is 1-[4,5-dimethyl-6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]benzotriazole.
What is the SMILES notation for 1-[4,5-dimethyl-6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]benzotriazole?
The canonical SMILES for 1-[4,5-dimethyl-6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]benzotriazole is Cc1c(-n2nnc3ccccc32)cnc(C(C)C(F)(F)F)c1C.
What is the InChIKey of 1-[4,5-dimethyl-6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]benzotriazole?
The InChIKey is NFEXRYDGSYDOCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F3N4/c1-9-10(2)15(11(3)16(17,18)19)20-8-14(9)23-13-7-5-4-6-12(13)21-22-23/h4-8,11H,1-3H3.
What are the key properties of 1-[4,5-dimethyl-6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]benzotriazole?
1-[4,5-dimethyl-6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]benzotriazole has a molecular weight of 320.32 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4,5-dimethyl-6-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]benzotriazole is sourced from PubChem (CID 129170439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).