3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride

C15H29Cl2N5O — CID 120503822

IUPAC3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride
SMILESCc1nc(C)n(CC2CCCN(C(=O)C(C)C(C)N)C2)n1.Cl.Cl
InChIInChI=1S/C15H27N5O.2ClH/c1-10(11(2)16)15(21)19-7-5-6-14(8-19)9-20-13(4)17-12(3)18-20;;/h10-11,14H,5-9,16H2,1-4H3;2*1H
InChIKeyCYJTVPGLSXDTBA-UHFFFAOYSA-N
MW366.34 g/mol
LogP1.96
Rot. Bonds4

About 3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride

3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride (PubChem CID 120503822) has the molecular formula C15H29Cl2N5O and a molecular weight of 366.34 g/mol. Its IUPAC name is 3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride
PubChem CID120503822
Molecular FormulaC15H29Cl2N5O
Molecular Weight366.34 g/mol
Exact Mass365.17
IUPAC Name3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride
SMILESCc1nc(C)n(CC2CCCN(C(=O)C(C)C(C)N)C2)n1.Cl.Cl
InChIInChI=1S/C15H27N5O.2ClH/c1-10(11(2)16)15(21)19-7-5-6-14(8-19)9-20-13(4)17-12(3)18-20;;/h10-11,14H,5-9,16H2,1-4H3;2*1H
InChIKeyCYJTVPGLSXDTBA-UHFFFAOYSA-N
XLogP1.96
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride with MolForge

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Related Compounds

3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methyl-3-phenylpropan-1-one
CID 119880836
2-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(4-methylphenyl)ethanone
CID 120670236
(2S)-2-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 95334813
(3S)-N-cyclopentyl-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-methylpiperidine-1-carboxamide
CID 124873730
1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-(2-methoxyethylamino)ethanone;dihydrochloride
CID 119880873
1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119880860
2,3,3a,4,5,6,7,7a-octahydro-1H-indol-2-yl-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]methanone;dihydrochloride
CID 119880839
3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]-N-(2-methylpyrimidin-4-yl)piperidine-1-carboxamide
CID 127931930
[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-(4-methoxy-3,5-dimethylphenyl)methanone
CID 126766447
1-[(3R)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-3-(4-fluorophenyl)propan-1-one
CID 124565090
4-[[[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine-1-carbonyl]amino]methyl]benzoic acid
CID 122021100
(3S)-1-(cyclohexylmethyl)-3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidine
CID 95332981

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride?
The IUPAC name of 3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride (CID 120503822) is 3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride is Cc1nc(C)n(CC2CCCN(C(=O)C(C)C(C)N)C2)n1.Cl.Cl.
What is the InChIKey of 3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride?
The InChIKey is CYJTVPGLSXDTBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O.2ClH/c1-10(11(2)16)15(21)19-7-5-6-14(8-19)9-20-13(4)17-12(3)18-20;;/h10-11,14H,5-9,16H2,1-4H3;2*1H.
What are the key properties of 3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride?
3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride has a molecular weight of 366.34 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-[(3,5-dimethyl-1,2,4-triazol-1-yl)methyl]piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride is sourced from PubChem (CID 120503822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).