1,2,3-trimethyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolo[3,2-c]pyridine

C13H12F3N5 — CID 90213733

IUPAC1,2,3-trimethyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolo[3,2-c]pyridine
SMILESCc1c(C)n(C)c2cc(-c3n[nH]c(C(F)(F)F)n3)ncc12
InChIInChI=1S/C13H12F3N5/c1-6-7(2)21(3)10-4-9(17-5-8(6)10)11-18-12(20-19-11)13(14,15)16/h4-5H,1-3H3,(H,18,19,20)
InChIKeyRJEOVUYVASIAQZ-UHFFFAOYSA-N
MW295.27 g/mol
LogP2.99
Rot. Bonds1

About 1,2,3-trimethyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolo[3,2-c]pyridine

1,2,3-trimethyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolo[3,2-c]pyridine (PubChem CID 90213733) has the molecular formula C13H12F3N5 and a molecular weight of 295.27 g/mol. Its IUPAC name is 1,2,3-trimethyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolo[3,2-c]pyridine.

Molecular Properties

Compound Name1,2,3-trimethyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolo[3,2-c]pyridine
PubChem CID90213733
Molecular FormulaC13H12F3N5
Molecular Weight295.27 g/mol
Exact Mass295.10
IUPAC Name1,2,3-trimethyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolo[3,2-c]pyridine
SMILESCc1c(C)n(C)c2cc(-c3n[nH]c(C(F)(F)F)n3)ncc12
InChIInChI=1S/C13H12F3N5/c1-6-7(2)21(3)10-4-9(17-5-8(6)10)11-18-12(20-19-11)13(14,15)16/h4-5H,1-3H3,(H,18,19,20)
InChIKeyRJEOVUYVASIAQZ-UHFFFAOYSA-N
XLogP2.99
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.27
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2,3-trimethyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolo[3,2-c]pyridine?
The IUPAC name of 1,2,3-trimethyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolo[3,2-c]pyridine (CID 90213733) is 1,2,3-trimethyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolo[3,2-c]pyridine.
What is the SMILES notation for 1,2,3-trimethyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolo[3,2-c]pyridine?
The canonical SMILES for 1,2,3-trimethyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolo[3,2-c]pyridine is Cc1c(C)n(C)c2cc(-c3n[nH]c(C(F)(F)F)n3)ncc12.
What is the InChIKey of 1,2,3-trimethyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolo[3,2-c]pyridine?
The InChIKey is RJEOVUYVASIAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5/c1-6-7(2)21(3)10-4-9(17-5-8(6)10)11-18-12(20-19-11)13(14,15)16/h4-5H,1-3H3,(H,18,19,20).
What are the key properties of 1,2,3-trimethyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolo[3,2-c]pyridine?
1,2,3-trimethyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolo[3,2-c]pyridine has a molecular weight of 295.27 g/mol, XLogP of 2.99, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3-trimethyl-6-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]pyrrolo[3,2-c]pyridine is sourced from PubChem (CID 90213733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).