1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2H-indazol-3-yl)ethanone

C18H22N6O — CID 95737187

IUPAC1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2H-indazol-3-yl)ethanone
SMILESCc1nc(C)n([C@@H]2CCCN(C(=O)Cc3[nH]nc4ccccc34)C2)n1
InChIInChI=1S/C18H22N6O/c1-12-19-13(2)24(22-12)14-6-5-9-23(11-14)18(25)10-17-15-7-3-4-8-16(15)20-21-17/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeyZDUWZSDIYKLVPP-CQSZACIVSA-N
MW338.42 g/mol
LogP2.18
Rot. Bonds3

About 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2H-indazol-3-yl)ethanone

1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2H-indazol-3-yl)ethanone (PubChem CID 95737187) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2H-indazol-3-yl)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2H-indazol-3-yl)ethanone
PubChem CID95737187
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2H-indazol-3-yl)ethanone
SMILESCc1nc(C)n([C@@H]2CCCN(C(=O)Cc3[nH]nc4ccccc34)C2)n1
InChIInChI=1S/C18H22N6O/c1-12-19-13(2)24(22-12)14-6-5-9-23(11-14)18(25)10-17-15-7-3-4-8-16(15)20-21-17/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,20,21)/t14-/m1/s1
InChIKeyZDUWZSDIYKLVPP-CQSZACIVSA-N
XLogP2.18
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2H-indazol-3-yl)ethanone with MolForge

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Related Compounds

1-[(3S)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 95736870
1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-thiophen-2-ylpropan-1-one
CID 95736887
2-[benzyl(methyl)amino]-1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]ethanone
CID 95737201
2-(2H-indazol-3-yl)-1-[3-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 47803990
1-(4-aminopiperidin-1-yl)-2-(2H-indazol-3-yl)ethanone
CID 119375250
2-(2H-indazol-3-yl)-1-[3-[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl]ethanone
CID 45231992
1-[2-(2H-indazol-3-yl)acetyl]piperidine-4-carboxylic acid
CID 119166712
3-[2-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-oxoethoxy]benzonitrile
CID 95737139
1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 95737013
2-(2H-indazol-3-yl)-1-piperazin-1-ylethanone;hydrochloride
CID 119402326
[3-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-3-oxopropyl]urea
CID 95750487
1-[4-(ethylaminomethyl)piperidin-1-yl]-2-(2H-indazol-3-yl)ethanone
CID 119646692

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2H-indazol-3-yl)ethanone?
The IUPAC name of 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2H-indazol-3-yl)ethanone (CID 95737187) is 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2H-indazol-3-yl)ethanone.
What is the SMILES notation for 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2H-indazol-3-yl)ethanone?
The canonical SMILES for 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2H-indazol-3-yl)ethanone is Cc1nc(C)n([C@@H]2CCCN(C(=O)Cc3[nH]nc4ccccc34)C2)n1.
What is the InChIKey of 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2H-indazol-3-yl)ethanone?
The InChIKey is ZDUWZSDIYKLVPP-CQSZACIVSA-N. The full InChI is InChI=1S/C18H22N6O/c1-12-19-13(2)24(22-12)14-6-5-9-23(11-14)18(25)10-17-15-7-3-4-8-16(15)20-21-17/h3-4,7-8,14H,5-6,9-11H2,1-2H3,(H,20,21)/t14-/m1/s1.
What are the key properties of 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2H-indazol-3-yl)ethanone?
1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2H-indazol-3-yl)ethanone has a molecular weight of 338.42 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(3,5-dimethyl-1,2,4-triazol-1-yl)piperidin-1-yl]-2-(2H-indazol-3-yl)ethanone is sourced from PubChem (CID 95737187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).