2-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol

C17H18N6O2 — CID 139536436

IUPAC2-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCN1CC[C@H](Oc2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C1
InChIInChI=1S/C17H18N6O2/c1-23-5-4-13(10-23)25-17-18-9-15(21-22-17)14-3-2-11(6-16(14)24)12-7-19-20-8-12/h2-3,6-9,13,24H,4-5,10H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyFXMVZFYAHLMTTD-ZDUSSCGKSA-N
MW338.37 g/mol
LogP1.72
Rot. Bonds4

About 2-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol

2-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 139536436) has the molecular formula C17H18N6O2 and a molecular weight of 338.37 g/mol. Its IUPAC name is 2-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID139536436
Molecular FormulaC17H18N6O2
Molecular Weight338.37 g/mol
Exact Mass338.15
IUPAC Name2-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCN1CC[C@H](Oc2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C1
InChIInChI=1S/C17H18N6O2/c1-23-5-4-13(10-23)25-17-18-9-15(21-22-17)14-3-2-11(6-16(14)24)12-7-19-20-8-12/h2-3,6-9,13,24H,4-5,10H2,1H3,(H,19,20)/t13-/m0/s1
InChIKeyFXMVZFYAHLMTTD-ZDUSSCGKSA-N
XLogP1.72
TPSA100.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.37
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (CID 139536436) is 2-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is CN1CC[C@H](Oc2ncc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)C1.
What is the InChIKey of 2-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is FXMVZFYAHLMTTD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H18N6O2/c1-23-5-4-13(10-23)25-17-18-9-15(21-22-17)14-3-2-11(6-16(14)24)12-7-19-20-8-12/h2-3,6-9,13,24H,4-5,10H2,1H3,(H,19,20)/t13-/m0/s1.
What are the key properties of 2-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 338.37 g/mol, XLogP of 1.72, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-1-methylpyrrolidin-3-yl]oxy-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 139536436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).