5-ethynyl-2-[5-methoxy-3-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]phenol

C18H21N5O2 — CID 170022767

IUPAC5-ethynyl-2-[5-methoxy-3-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]phenol
SMILESC#Cc1ccc(-c2nnc(NC3CCCN(C)C3)nc2OC)c(O)c1
InChIInChI=1S/C18H21N5O2/c1-4-12-7-8-14(15(24)10-12)16-17(25-3)20-18(22-21-16)19-13-6-5-9-23(2)11-13/h1,7-8,10,13,24H,5-6,9,11H2,2-3H3,(H,19,20,22)
InChIKeyNOBWHSMWNMDDLA-UHFFFAOYSA-N
MW339.40 g/mol
LogP1.74
Rot. Bonds4

About 5-ethynyl-2-[5-methoxy-3-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]phenol

5-ethynyl-2-[5-methoxy-3-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]phenol (PubChem CID 170022767) has the molecular formula C18H21N5O2 and a molecular weight of 339.40 g/mol. Its IUPAC name is 5-ethynyl-2-[5-methoxy-3-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]phenol.

Molecular Properties

Compound Name5-ethynyl-2-[5-methoxy-3-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]phenol
PubChem CID170022767
Molecular FormulaC18H21N5O2
Molecular Weight339.40 g/mol
Exact Mass339.17
IUPAC Name5-ethynyl-2-[5-methoxy-3-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]phenol
SMILESC#Cc1ccc(-c2nnc(NC3CCCN(C)C3)nc2OC)c(O)c1
InChIInChI=1S/C18H21N5O2/c1-4-12-7-8-14(15(24)10-12)16-17(25-3)20-18(22-21-16)19-13-6-5-9-23(2)11-13/h1,7-8,10,13,24H,5-6,9,11H2,2-3H3,(H,19,20,22)
InChIKeyNOBWHSMWNMDDLA-UHFFFAOYSA-N
XLogP1.74
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.40
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-2-[5-methoxy-3-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]phenol?
The IUPAC name of 5-ethynyl-2-[5-methoxy-3-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]phenol (CID 170022767) is 5-ethynyl-2-[5-methoxy-3-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]phenol.
What is the SMILES notation for 5-ethynyl-2-[5-methoxy-3-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]phenol?
The canonical SMILES for 5-ethynyl-2-[5-methoxy-3-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]phenol is C#Cc1ccc(-c2nnc(NC3CCCN(C)C3)nc2OC)c(O)c1.
What is the InChIKey of 5-ethynyl-2-[5-methoxy-3-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]phenol?
The InChIKey is NOBWHSMWNMDDLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O2/c1-4-12-7-8-14(15(24)10-12)16-17(25-3)20-18(22-21-16)19-13-6-5-9-23(2)11-13/h1,7-8,10,13,24H,5-6,9,11H2,2-3H3,(H,19,20,22).
What are the key properties of 5-ethynyl-2-[5-methoxy-3-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]phenol?
5-ethynyl-2-[5-methoxy-3-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]phenol has a molecular weight of 339.40 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-[5-methoxy-3-[(1-methylpiperidin-3-yl)amino]-1,2,4-triazin-6-yl]phenol is sourced from PubChem (CID 170022767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).