2-[2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylamino]phenoxy]pyridine-3-carbonitrile

C19H20N6O — CID 119051711

IUPAC2-[2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylamino]phenoxy]pyridine-3-carbonitrile
SMILESCC(C)(C)n1ncnc1CNc1ccccc1Oc1ncccc1C#N
InChIInChI=1S/C19H20N6O/c1-19(2,3)25-17(23-13-24-25)12-22-15-8-4-5-9-16(15)26-18-14(11-20)7-6-10-21-18/h4-10,13,22H,12H2,1-3H3
InChIKeyIPNDHXVKFNHGTM-UHFFFAOYSA-N
MW348.41 g/mol
LogP3.70
Rot. Bonds5

About 2-[2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylamino]phenoxy]pyridine-3-carbonitrile

2-[2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylamino]phenoxy]pyridine-3-carbonitrile (PubChem CID 119051711) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-[2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylamino]phenoxy]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylamino]phenoxy]pyridine-3-carbonitrile
PubChem CID119051711
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC Name2-[2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylamino]phenoxy]pyridine-3-carbonitrile
SMILESCC(C)(C)n1ncnc1CNc1ccccc1Oc1ncccc1C#N
InChIInChI=1S/C19H20N6O/c1-19(2,3)25-17(23-13-24-25)12-22-15-8-4-5-9-16(15)26-18-14(11-20)7-6-10-21-18/h4-10,13,22H,12H2,1-3H3
InChIKeyIPNDHXVKFNHGTM-UHFFFAOYSA-N
XLogP3.70
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylamino]phenoxy]pyridine-3-carbonitrile?
The IUPAC name of 2-[2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylamino]phenoxy]pyridine-3-carbonitrile (CID 119051711) is 2-[2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylamino]phenoxy]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylamino]phenoxy]pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylamino]phenoxy]pyridine-3-carbonitrile is CC(C)(C)n1ncnc1CNc1ccccc1Oc1ncccc1C#N.
What is the InChIKey of 2-[2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylamino]phenoxy]pyridine-3-carbonitrile?
The InChIKey is IPNDHXVKFNHGTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O/c1-19(2,3)25-17(23-13-24-25)12-22-15-8-4-5-9-16(15)26-18-14(11-20)7-6-10-21-18/h4-10,13,22H,12H2,1-3H3.
What are the key properties of 2-[2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylamino]phenoxy]pyridine-3-carbonitrile?
2-[2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylamino]phenoxy]pyridine-3-carbonitrile has a molecular weight of 348.41 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-tert-butyl-1,2,4-triazol-3-yl)methylamino]phenoxy]pyridine-3-carbonitrile is sourced from PubChem (CID 119051711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).