1-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3-methylbutan-1-one

C22H24N6O2 — CID 158405934

IUPAC1-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3-methylbutan-1-one
SMILESCOc1cc(-c2nc(Nc3ccc4[nH]ncc4c3)n(C)n2)ccc1C(=O)CC(C)C
InChIInChI=1S/C22H24N6O2/c1-13(2)9-19(29)17-7-5-14(11-20(17)30-4)21-25-22(28(3)27-21)24-16-6-8-18-15(10-16)12-23-26-18/h5-8,10-13H,9H2,1-4H3,(H,23,26)(H,24,25,27)
InChIKeyGYRRXWFZSKKFNO-UHFFFAOYSA-N
MW404.47 g/mol
LogP4.34
Rot. Bonds7

About 1-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3-methylbutan-1-one

1-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3-methylbutan-1-one (PubChem CID 158405934) has the molecular formula C22H24N6O2 and a molecular weight of 404.47 g/mol. Its IUPAC name is 1-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3-methylbutan-1-one
PubChem CID158405934
Molecular FormulaC22H24N6O2
Molecular Weight404.47 g/mol
Exact Mass404.20
IUPAC Name1-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3-methylbutan-1-one
SMILESCOc1cc(-c2nc(Nc3ccc4[nH]ncc4c3)n(C)n2)ccc1C(=O)CC(C)C
InChIInChI=1S/C22H24N6O2/c1-13(2)9-19(29)17-7-5-14(11-20(17)30-4)21-25-22(28(3)27-21)24-16-6-8-18-15(10-16)12-23-26-18/h5-8,10-13H,9H2,1-4H3,(H,23,26)(H,24,25,27)
InChIKeyGYRRXWFZSKKFNO-UHFFFAOYSA-N
XLogP4.34
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.47
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3-methylbutan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methoxy-4-[1-methyl-5-[(6-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-propan-2-ylbenzamide
CID 155792193
N-ethyl-2-methoxy-4-[1-methyl-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]benzamide
CID 139365795
N-[5-(4-ethoxyphenyl)-2-methyl-1,2,4-triazol-3-yl]-1H-indazol-5-amine
CID 167157747
4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-N-ethyl-2-methoxybenzamide
CID 153329047
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
2-methoxy-4-[1-methyl-5-(1H-pyrazolo[3,4-b]pyridin-5-ylamino)-1,2,4-triazol-3-yl]benzaldehyde
CID 167157799
2-[3-fluoro-4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide
CID 153329046
N-cyclopropyl-2-methoxy-4-[1-methyl-5-[(6-methyl-1H-indazol-5-yl)methyl]-1,2,4-triazol-3-yl]benzamide
CID 159487949
N-(1H-indazol-5-yl)-2,4,5-trimethoxybenzamide
CID 6468296
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
3-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenoxy]propanoic acid
CID 175049616
2-[4-[3-(1H-indazol-5-ylamino)-1H-1,2,4-triazol-5-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide
CID 139365719

Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3-methylbutan-1-one?
The IUPAC name of 1-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3-methylbutan-1-one (CID 158405934) is 1-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3-methylbutan-1-one is COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3)n(C)n2)ccc1C(=O)CC(C)C.
What is the InChIKey of 1-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3-methylbutan-1-one?
The InChIKey is GYRRXWFZSKKFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O2/c1-13(2)9-19(29)17-7-5-14(11-20(17)30-4)21-25-22(28(3)27-21)24-16-6-8-18-15(10-16)12-23-26-18/h5-8,10-13H,9H2,1-4H3,(H,23,26)(H,24,25,27).
What are the key properties of 1-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3-methylbutan-1-one?
1-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3-methylbutan-1-one has a molecular weight of 404.47 g/mol, XLogP of 4.34, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(1H-indazol-5-ylamino)-1-methyl-1,2,4-triazol-3-yl]-2-methoxyphenyl]-3-methylbutan-1-one is sourced from PubChem (CID 158405934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).