N,N-dimethyl-2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethanamine

C19H20N6O — CID 22479784

IUPACN,N-dimethyl-2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethanamine
SMILESCN(C)CCOc1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1
InChIInChI=1S/C19H20N6O/c1-25(2)8-9-26-15-5-3-4-13(10-15)18-16-11-14(19-20-12-21-24-19)6-7-17(16)22-23-18/h3-7,10-12H,8-9H2,1-2H3,(H,22,23)(H,20,21,24)
InChIKeyGCDXLAFUDVIRQG-UHFFFAOYSA-N
MW348.41 g/mol
LogP2.96
Rot. Bonds6

About N,N-dimethyl-2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethanamine

N,N-dimethyl-2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethanamine (PubChem CID 22479784) has the molecular formula C19H20N6O and a molecular weight of 348.41 g/mol. Its IUPAC name is N,N-dimethyl-2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethanamine
PubChem CID22479784
Molecular FormulaC19H20N6O
Molecular Weight348.41 g/mol
Exact Mass348.17
IUPAC NameN,N-dimethyl-2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethanamine
SMILESCN(C)CCOc1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1
InChIInChI=1S/C19H20N6O/c1-25(2)8-9-26-15-5-3-4-13(10-15)18-16-11-14(19-20-12-21-24-19)6-7-17(16)22-23-18/h3-7,10-12H,8-9H2,1-2H3,(H,22,23)(H,20,21,24)
InChIKeyGCDXLAFUDVIRQG-UHFFFAOYSA-N
XLogP2.96
TPSA82.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethanamine?
The IUPAC name of N,N-dimethyl-2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethanamine (CID 22479784) is N,N-dimethyl-2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethanamine is CN(C)CCOc1cccc(-c2n[nH]c3ccc(-c4ncn[nH]4)cc23)c1.
What is the InChIKey of N,N-dimethyl-2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethanamine?
The InChIKey is GCDXLAFUDVIRQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O/c1-25(2)8-9-26-15-5-3-4-13(10-15)18-16-11-14(19-20-12-21-24-19)6-7-17(16)22-23-18/h3-7,10-12H,8-9H2,1-2H3,(H,22,23)(H,20,21,24).
What are the key properties of N,N-dimethyl-2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethanamine?
N,N-dimethyl-2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethanamine has a molecular weight of 348.41 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[3-[5-(1H-1,2,4-triazol-5-yl)-1H-indazol-3-yl]phenoxy]ethanamine is sourced from PubChem (CID 22479784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).