ethyl 2-[4-[(3-oxo-2-propan-2-ylindazol-1-yl)methyl]triazol-1-yl]acetate

C17H21N5O3 — CID 51361327

IUPACethyl 2-[4-[(3-oxo-2-propan-2-ylindazol-1-yl)methyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(Cn2c3ccccc3c(=O)n2C(C)C)nn1
InChIInChI=1S/C17H21N5O3/c1-4-25-16(23)11-20-9-13(18-19-20)10-21-15-8-6-5-7-14(15)17(24)22(21)12(2)3/h5-9,12H,4,10-11H2,1-3H3
InChIKeyGDHJYZRBDOEETM-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.59
Rot. Bonds6

About ethyl 2-[4-[(3-oxo-2-propan-2-ylindazol-1-yl)methyl]triazol-1-yl]acetate

ethyl 2-[4-[(3-oxo-2-propan-2-ylindazol-1-yl)methyl]triazol-1-yl]acetate (PubChem CID 51361327) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is ethyl 2-[4-[(3-oxo-2-propan-2-ylindazol-1-yl)methyl]triazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[(3-oxo-2-propan-2-ylindazol-1-yl)methyl]triazol-1-yl]acetate
PubChem CID51361327
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Nameethyl 2-[4-[(3-oxo-2-propan-2-ylindazol-1-yl)methyl]triazol-1-yl]acetate
SMILESCCOC(=O)Cn1cc(Cn2c3ccccc3c(=O)n2C(C)C)nn1
InChIInChI=1S/C17H21N5O3/c1-4-25-16(23)11-20-9-13(18-19-20)10-21-15-8-6-5-7-14(15)17(24)22(21)12(2)3/h5-9,12H,4,10-11H2,1-3H3
InChIKeyGDHJYZRBDOEETM-UHFFFAOYSA-N
XLogP1.59
TPSA83.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[2-[4-[(2,3-Dioxoindol-1-yl)methyl]triazol-1-yl]ethyl]indole-2,3-dione
CID 70690763
1-((1-Benzyl-1h-1,2,3-triazol-4-yl)methyl)indoline-2,3-dione
CID 86096454
1-((1-Benzyl-1h-1,2,3-triazol-4-yl)methyl)-5-methylindoline-2,3-dione
CID 135373371
1-[(1-Cyclopentyltriazol-4-yl)methyl]-2-propan-2-ylindazol-3-one
CID 51361326
2-Propan-2-yl-1-[[1-(pyridin-3-ylmethyl)triazol-4-yl]methyl]indazol-3-one
CID 51361330
1-[(1-Phenyltriazol-4-yl)methyl]-2-propan-2-ylindazol-3-one
CID 51361331
1-[[1-[(3S,4R)-1-benzyl-2-oxo-4-[(E)-2-phenylethenyl]azetidin-3-yl]triazol-4-yl]methyl]indole-2,3-dione
CID 72197150
BuChE-IN-6
CID 164886604
methyl 1-{[1-(3-phenylpropyl)-1H-1,2,3-triazol-4-yl]carbonyl}-L-prolinate
CID 25294725
methyl 1-({1-[(2E)-3-phenyl-2-propen-1-yl]-1H-1,2,3-triazol-4-yl}carbonyl)-L-prolinate
CID 42240211
Ethyl 2-[4-[[(1-benzyltriazole-4-carbonyl)amino]methyl]triazol-1-yl]acetate
CID 71717340
2-[4-[(1-Benzyltriazol-4-yl)methylcarbamoyl]triazol-1-yl]ethyl acetate
CID 71718561

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(3-oxo-2-propan-2-ylindazol-1-yl)methyl]triazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[(3-oxo-2-propan-2-ylindazol-1-yl)methyl]triazol-1-yl]acetate (CID 51361327) is ethyl 2-[4-[(3-oxo-2-propan-2-ylindazol-1-yl)methyl]triazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[(3-oxo-2-propan-2-ylindazol-1-yl)methyl]triazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[(3-oxo-2-propan-2-ylindazol-1-yl)methyl]triazol-1-yl]acetate is CCOC(=O)Cn1cc(Cn2c3ccccc3c(=O)n2C(C)C)nn1.
What is the InChIKey of ethyl 2-[4-[(3-oxo-2-propan-2-ylindazol-1-yl)methyl]triazol-1-yl]acetate?
The InChIKey is GDHJYZRBDOEETM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-4-25-16(23)11-20-9-13(18-19-20)10-21-15-8-6-5-7-14(15)17(24)22(21)12(2)3/h5-9,12H,4,10-11H2,1-3H3.
What are the key properties of ethyl 2-[4-[(3-oxo-2-propan-2-ylindazol-1-yl)methyl]triazol-1-yl]acetate?
ethyl 2-[4-[(3-oxo-2-propan-2-ylindazol-1-yl)methyl]triazol-1-yl]acetate has a molecular weight of 343.39 g/mol, XLogP of 1.59, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(3-oxo-2-propan-2-ylindazol-1-yl)methyl]triazol-1-yl]acetate is sourced from PubChem (CID 51361327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).