N-[[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-morpholin-4-ylacetamide

C22H23N7O2 — CID 57406188

IUPACN-[[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-morpholin-4-ylacetamide
SMILESO=C(CN1CCOCC1)NCc1ccc(-n2cc(-c3n[nH]c4ccccc34)nn2)cc1
InChIInChI=1S/C22H23N7O2/c30-21(15-28-9-11-31-12-10-28)23-13-16-5-7-17(8-6-16)29-14-20(25-27-29)22-18-3-1-2-4-19(18)24-26-22/h1-8,14H,9-13,15H2,(H,23,30)(H,24,26)
InChIKeyXHIJLEIPWKJCKW-UHFFFAOYSA-N
MW417.47 g/mol
LogP1.76
Rot. Bonds6

About N-[[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-morpholin-4-ylacetamide

N-[[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-morpholin-4-ylacetamide (PubChem CID 57406188) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-morpholin-4-ylacetamide.

Molecular Properties

Compound NameN-[[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-morpholin-4-ylacetamide
PubChem CID57406188
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC NameN-[[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-morpholin-4-ylacetamide
SMILESO=C(CN1CCOCC1)NCc1ccc(-n2cc(-c3n[nH]c4ccccc34)nn2)cc1
InChIInChI=1S/C22H23N7O2/c30-21(15-28-9-11-31-12-10-28)23-13-16-5-7-17(8-6-16)29-14-20(25-27-29)22-18-3-1-2-4-19(18)24-26-22/h1-8,14H,9-13,15H2,(H,23,30)(H,24,26)
InChIKeyXHIJLEIPWKJCKW-UHFFFAOYSA-N
XLogP1.76
TPSA100.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-morpholin-4-ylacetamide?
The IUPAC name of N-[[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-morpholin-4-ylacetamide (CID 57406188) is N-[[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-morpholin-4-ylacetamide.
What is the SMILES notation for N-[[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-morpholin-4-ylacetamide?
The canonical SMILES for N-[[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-morpholin-4-ylacetamide is O=C(CN1CCOCC1)NCc1ccc(-n2cc(-c3n[nH]c4ccccc34)nn2)cc1.
What is the InChIKey of N-[[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-morpholin-4-ylacetamide?
The InChIKey is XHIJLEIPWKJCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O2/c30-21(15-28-9-11-31-12-10-28)23-13-16-5-7-17(8-6-16)29-14-20(25-27-29)22-18-3-1-2-4-19(18)24-26-22/h1-8,14H,9-13,15H2,(H,23,30)(H,24,26).
What are the key properties of N-[[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-morpholin-4-ylacetamide?
N-[[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-morpholin-4-ylacetamide has a molecular weight of 417.47 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(1H-indazol-3-yl)triazol-1-yl]phenyl]methyl]-2-morpholin-4-ylacetamide is sourced from PubChem (CID 57406188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).