2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide

C21H23N7O3 — CID 139365624

IUPAC2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide
SMILESCOc1cc(OCC(=O)NC(C)C)ccc1-c1nc(Nc2ccc3[nH]ncc3c2)n[nH]1
InChIInChI=1S/C21H23N7O3/c1-12(2)23-19(29)11-31-15-5-6-16(18(9-15)30-3)20-25-21(28-27-20)24-14-4-7-17-13(8-14)10-22-26-17/h4-10,12H,11H2,1-3H3,(H,22,26)(H,23,29)(H2,24,25,27,28)
InChIKeyLJLUXFRBXBDTGT-UHFFFAOYSA-N
MW421.46 g/mol
LogP3.00
Rot. Bonds8

About 2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide

2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide (PubChem CID 139365624) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide
PubChem CID139365624
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide
SMILESCOc1cc(OCC(=O)NC(C)C)ccc1-c1nc(Nc2ccc3[nH]ncc3c2)n[nH]1
InChIInChI=1S/C21H23N7O3/c1-12(2)23-19(29)11-31-15-5-6-16(18(9-15)30-3)20-25-21(28-27-20)24-14-4-7-17-13(8-14)10-22-26-17/h4-10,12H,11H2,1-3H3,(H,22,26)(H,23,29)(H2,24,25,27,28)
InChIKeyLJLUXFRBXBDTGT-UHFFFAOYSA-N
XLogP3.00
TPSA129.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 53.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide
CID 139365719
2-[4-[5-(1H-indazol-5-ylmethyl)-1-methyl-1,2,4-triazol-3-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide
CID 162055821
N-[5-[4-(2-aminoethoxy)phenyl]-1H-1,2,4-triazol-3-yl]-1H-indazol-5-amine;N-cyclopentyl-2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]acetamide;N-cyclopropyl-2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]acetamide;2-[3-fluoro-4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide;2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]acetic acid;3-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylpropanamide;N-[5-(4-methoxyphenyl)-1H-1,2,4-triazol-3-yl]-3-methyl-2H-indazol-5-amine
CID 167629022
N-(1H-indazol-5-yl)-3-methoxy-4-[2-oxo-2-(propan-2-ylamino)ethoxy]benzamide
CID 55774547
2-[3-fluoro-4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide
CID 153329046
2-[3-[4-(1H-indazol-5-ylamino)-6-methylpyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 118334773
2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 11950170
[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]cyclohexa-1,3-dien-1-yl]methyl N-propan-2-ylcarbamate
CID 139365724
2-[2-methoxy-4-[3-[(4-methyl-1H-indazol-5-yl)amino]-1H-1,2,4-triazol-5-yl]phenoxy]-N-propan-2-ylacetamide
CID 139365834
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
2-[3-[4-(1H-indazol-5-ylamino)imidazo[5,1-f][1,2,4]triazin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 155227874
2-[3-[4-(diethylamino)-6-(1H-indazol-5-ylamino)pyrimidin-2-yl]phenoxy]-N-propan-2-ylacetamide
CID 167297965

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide?
The IUPAC name of 2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide (CID 139365624) is 2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide is COc1cc(OCC(=O)NC(C)C)ccc1-c1nc(Nc2ccc3[nH]ncc3c2)n[nH]1.
What is the InChIKey of 2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide?
The InChIKey is LJLUXFRBXBDTGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3/c1-12(2)23-19(29)11-31-15-5-6-16(18(9-15)30-3)20-25-21(28-27-20)24-14-4-7-17-13(8-14)10-22-26-17/h4-10,12H,11H2,1-3H3,(H,22,26)(H,23,29)(H2,24,25,27,28).
What are the key properties of 2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide?
2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide has a molecular weight of 421.46 g/mol, XLogP of 3.00, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-3-methoxyphenoxy]-N-propan-2-ylacetamide is sourced from PubChem (CID 139365624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).