(3-aminopiperidin-1-yl)-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone;hydrochloride

C18H26ClN5O — CID 119378261

IUPAC(3-aminopiperidin-1-yl)-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone;hydrochloride
SMILESCc1nc(C(=O)N2CCCC(N)C2)nn1-c1ccccc1C(C)C.Cl
InChIInChI=1S/C18H25N5O.ClH/c1-12(2)15-8-4-5-9-16(15)23-13(3)20-17(21-23)18(24)22-10-6-7-14(19)11-22;/h4-5,8-9,12,14H,6-7,10-11,19H2,1-3H3;1H
InChIKeyDBOSZJRSTGFVTH-UHFFFAOYSA-N
MW363.89 g/mol
LogP2.68
Rot. Bonds3

About (3-aminopiperidin-1-yl)-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone;hydrochloride

(3-aminopiperidin-1-yl)-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone;hydrochloride (PubChem CID 119378261) has the molecular formula C18H26ClN5O and a molecular weight of 363.89 g/mol. Its IUPAC name is (3-aminopiperidin-1-yl)-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(3-aminopiperidin-1-yl)-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone;hydrochloride
PubChem CID119378261
Molecular FormulaC18H26ClN5O
Molecular Weight363.89 g/mol
Exact Mass363.18
IUPAC Name(3-aminopiperidin-1-yl)-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone;hydrochloride
SMILESCc1nc(C(=O)N2CCCC(N)C2)nn1-c1ccccc1C(C)C.Cl
InChIInChI=1S/C18H25N5O.ClH/c1-12(2)15-8-4-5-9-16(15)23-13(3)20-17(21-23)18(24)22-10-6-7-14(19)11-22;/h4-5,8-9,12,14H,6-7,10-11,19H2,1-3H3;1H
InChIKeyDBOSZJRSTGFVTH-UHFFFAOYSA-N
XLogP2.68
TPSA77.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.89
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-aminoethyl)-1-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]piperidine-3-carboxamide;hydrochloride
CID 119480050
(3-aminopiperidin-1-yl)-[1-(2-chlorophenyl)-5-cyclopropyl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119381785
[2-(methylaminomethyl)pyrrolidin-1-yl]-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone
CID 119649445
N-[(1S)-1-cyclopropylethyl]-N,5-dimethyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carboxamide
CID 94821507
[(3R)-3-aminopyrrolidin-1-yl]-[1-(2,6-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]methanone;hydrochloride
CID 119413479
1-[4-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]piperazin-1-yl]-2-pyridin-2-ylethanone
CID 56520497
2-[methyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid
CID 119172044
2-[cyclopropyl-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid
CID 119194888
[1-(2-chlorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397283
[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119397376
[3-(1-aminoethyl)piperidin-1-yl]-[1-(2-fluorophenyl)-5-propan-2-yl-1,2,4-triazol-3-yl]methanone
CID 119595267
2-[[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazole-3-carbonyl]amino]acetic acid
CID 119171359

Frequently Asked Questions

What is the IUPAC name of (3-aminopiperidin-1-yl)-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone;hydrochloride?
The IUPAC name of (3-aminopiperidin-1-yl)-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone;hydrochloride (CID 119378261) is (3-aminopiperidin-1-yl)-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone;hydrochloride.
What is the SMILES notation for (3-aminopiperidin-1-yl)-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone;hydrochloride?
The canonical SMILES for (3-aminopiperidin-1-yl)-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone;hydrochloride is Cc1nc(C(=O)N2CCCC(N)C2)nn1-c1ccccc1C(C)C.Cl.
What is the InChIKey of (3-aminopiperidin-1-yl)-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone;hydrochloride?
The InChIKey is DBOSZJRSTGFVTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O.ClH/c1-12(2)15-8-4-5-9-16(15)23-13(3)20-17(21-23)18(24)22-10-6-7-14(19)11-22;/h4-5,8-9,12,14H,6-7,10-11,19H2,1-3H3;1H.
What are the key properties of (3-aminopiperidin-1-yl)-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone;hydrochloride?
(3-aminopiperidin-1-yl)-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone;hydrochloride has a molecular weight of 363.89 g/mol, XLogP of 2.68, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-aminopiperidin-1-yl)-[5-methyl-1-(2-propan-2-ylphenyl)-1,2,4-triazol-3-yl]methanone;hydrochloride is sourced from PubChem (CID 119378261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).