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

C18H20N4O2 — CID 170027429

IUPAC5-ethynyl-2-[3-[(3-methoxy-3-methylcyclobutyl)amino]-5-methyl-1,2,4-triazin-6-yl]phenol
SMILESC#Cc1ccc(-c2nnc(NC3CC(C)(OC)C3)nc2C)c(O)c1
InChIInChI=1S/C18H20N4O2/c1-5-12-6-7-14(15(23)8-12)16-11(2)19-17(22-21-16)20-13-9-18(3,10-13)24-4/h1,6-8,13,23H,9-10H2,2-4H3,(H,19,20,22)
InChIKeyWAWCWFJQROEOBK-UHFFFAOYSA-N
MW324.38 g/mol
LogP2.51
Rot. Bonds4

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

5-ethynyl-2-[3-[(3-methoxy-3-methylcyclobutyl)amino]-5-methyl-1,2,4-triazin-6-yl]phenol (PubChem CID 170027429) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is 5-ethynyl-2-[3-[(3-methoxy-3-methylcyclobutyl)amino]-5-methyl-1,2,4-triazin-6-yl]phenol.

Molecular Properties

Compound Name5-ethynyl-2-[3-[(3-methoxy-3-methylcyclobutyl)amino]-5-methyl-1,2,4-triazin-6-yl]phenol
PubChem CID170027429
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name5-ethynyl-2-[3-[(3-methoxy-3-methylcyclobutyl)amino]-5-methyl-1,2,4-triazin-6-yl]phenol
SMILESC#Cc1ccc(-c2nnc(NC3CC(C)(OC)C3)nc2C)c(O)c1
InChIInChI=1S/C18H20N4O2/c1-5-12-6-7-14(15(23)8-12)16-11(2)19-17(22-21-16)20-13-9-18(3,10-13)24-4/h1,6-8,13,23H,9-10H2,2-4H3,(H,19,20,22)
InChIKeyWAWCWFJQROEOBK-UHFFFAOYSA-N
XLogP2.51
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[3-[(3-methoxy-3-methylcyclobutyl)amino]-5-methyl-1,2,4-triazin-6-yl]phenol?
The IUPAC name of 5-ethynyl-2-[3-[(3-methoxy-3-methylcyclobutyl)amino]-5-methyl-1,2,4-triazin-6-yl]phenol (CID 170027429) is 5-ethynyl-2-[3-[(3-methoxy-3-methylcyclobutyl)amino]-5-methyl-1,2,4-triazin-6-yl]phenol.
What is the SMILES notation for 5-ethynyl-2-[3-[(3-methoxy-3-methylcyclobutyl)amino]-5-methyl-1,2,4-triazin-6-yl]phenol?
The canonical SMILES for 5-ethynyl-2-[3-[(3-methoxy-3-methylcyclobutyl)amino]-5-methyl-1,2,4-triazin-6-yl]phenol is C#Cc1ccc(-c2nnc(NC3CC(C)(OC)C3)nc2C)c(O)c1.
What is the InChIKey of 5-ethynyl-2-[3-[(3-methoxy-3-methylcyclobutyl)amino]-5-methyl-1,2,4-triazin-6-yl]phenol?
The InChIKey is WAWCWFJQROEOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-5-12-6-7-14(15(23)8-12)16-11(2)19-17(22-21-16)20-13-9-18(3,10-13)24-4/h1,6-8,13,23H,9-10H2,2-4H3,(H,19,20,22).
What are the key properties of 5-ethynyl-2-[3-[(3-methoxy-3-methylcyclobutyl)amino]-5-methyl-1,2,4-triazin-6-yl]phenol?
5-ethynyl-2-[3-[(3-methoxy-3-methylcyclobutyl)amino]-5-methyl-1,2,4-triazin-6-yl]phenol has a molecular weight of 324.38 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-2-[3-[(3-methoxy-3-methylcyclobutyl)amino]-5-methyl-1,2,4-triazin-6-yl]phenol is sourced from PubChem (CID 170027429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).