3-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]propanoic acid

C20H19ClN6O4 — CID 175049616

IUPAC3-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1OCCC(=O)O
InChIInChI=1S/C20H19ClN6O4/c1-27-20(23-14-5-4-13-12(18(14)21)10-22-25-13)24-19(26-27)11-3-6-15(16(9-11)30-2)31-8-7-17(28)29/h3-6,9-10H,7-8H2,1-2H3,(H,22,25)(H,28,29)(H,23,24,26)
InChIKeyLQIOFFQDLXNPDJ-UHFFFAOYSA-N
MW442.86 g/mol
LogP3.62
Rot. Bonds8

About 3-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]propanoic acid

3-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]propanoic acid (PubChem CID 175049616) has the molecular formula C20H19ClN6O4 and a molecular weight of 442.86 g/mol. Its IUPAC name is 3-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]propanoic acid
PubChem CID175049616
Molecular FormulaC20H19ClN6O4
Molecular Weight442.86 g/mol
Exact Mass442.12
IUPAC Name3-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]propanoic acid
SMILESCOc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1OCCC(=O)O
InChIInChI=1S/C20H19ClN6O4/c1-27-20(23-14-5-4-13-12(18(14)21)10-22-25-13)24-19(26-27)11-3-6-15(16(9-11)30-2)31-8-7-17(28)29/h3-6,9-10H,7-8H2,1-2H3,(H,22,25)(H,28,29)(H,23,24,26)
InChIKeyLQIOFFQDLXNPDJ-UHFFFAOYSA-N
XLogP3.62
TPSA127.18 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.86
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]propanoic acid with MolForge

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Related Compounds

4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-methoxybenzamide
CID 153329047
methyl 2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenyl]acetate
CID 139366003
4-chloro-N-[5-(3-methoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-1H-indazol-5-amine
CID 139365544
N-ethyl-2-methoxy-4-[1-methyl-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]benzamide
CID 139365795
2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide
CID 139365751
1-[4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]butan-1-one
CID 159207842
1-[6-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-2-methylpropan-1-one
CID 139348480
7-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2,3-dihydrochromen-4-one
CID 153329058
2-[4-[5-[[2-[2-[[2-[2-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]acetyl]amino]propyl]-1H-indazol-2-ium-5-yl]amino]-1-methyl-1,2,4-triazol-3-yl]-2-fluorophenoxy]-N-propan-2-ylacetamide
CID 153329098
2-[3-chloro-4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide
CID 139365738
4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxy-N-(1-methylazetidin-3-yl)benzamide
CID 155792080
2-[4-[5-[(4-chloro-1H-indazol-5-yl)methyl]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-pyrrolidin-3-ylacetamide
CID 159331905

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]propanoic acid?
The IUPAC name of 3-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]propanoic acid (CID 175049616) is 3-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]propanoic acid.
What is the SMILES notation for 3-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]propanoic acid?
The canonical SMILES for 3-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]propanoic acid is COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1OCCC(=O)O.
What is the InChIKey of 3-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]propanoic acid?
The InChIKey is LQIOFFQDLXNPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O4/c1-27-20(23-14-5-4-13-12(18(14)21)10-22-25-13)24-19(26-27)11-3-6-15(16(9-11)30-2)31-8-7-17(28)29/h3-6,9-10H,7-8H2,1-2H3,(H,22,25)(H,28,29)(H,23,24,26).
What are the key properties of 3-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]propanoic acid?
3-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]propanoic acid has a molecular weight of 442.86 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]propanoic acid is sourced from PubChem (CID 175049616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).