[3-(methylaminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride

C17H24ClN5O — CID 119399013

IUPAC[3-(methylaminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
SMILESCNCC1CCCN(C(=O)c2ccc(-n3cncn3)cc2C)C1.Cl
InChIInChI=1S/C17H23N5O.ClH/c1-13-8-15(22-12-19-11-20-22)5-6-16(13)17(23)21-7-3-4-14(10-21)9-18-2;/h5-6,8,11-12,14,18H,3-4,7,9-10H2,1-2H3;1H
InChIKeyPCLYCSXNHREHNZ-UHFFFAOYSA-N
MW349.87 g/mol
LogP2.07
Rot. Bonds4

About [3-(methylaminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride

[3-(methylaminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride (PubChem CID 119399013) has the molecular formula C17H24ClN5O and a molecular weight of 349.87 g/mol. Its IUPAC name is [3-(methylaminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride.

Molecular Properties

Compound Name[3-(methylaminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
PubChem CID119399013
Molecular FormulaC17H24ClN5O
Molecular Weight349.87 g/mol
Exact Mass349.17
IUPAC Name[3-(methylaminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
SMILESCNCC1CCCN(C(=O)c2ccc(-n3cncn3)cc2C)C1.Cl
InChIInChI=1S/C17H23N5O.ClH/c1-13-8-15(22-12-19-11-20-22)5-6-16(13)17(23)21-7-3-4-14(10-21)9-18-2;/h5-6,8,11-12,14,18H,3-4,7,9-10H2,1-2H3;1H
InChIKeyPCLYCSXNHREHNZ-UHFFFAOYSA-N
XLogP2.07
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.87
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-(methylaminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride with MolForge

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Related Compounds

[3-(methylaminomethyl)pyrrolidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119542475
(3R)-1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidine-3-carboxylic acid
CID 124576815
[3-(hydroxymethyl)azetidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 154736073
[4-(cyclopropylmethylamino)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone
CID 119625497
2-[1-[2-methyl-4-(1,2,4-triazol-1-yl)benzoyl]piperidin-4-yl]acetic acid
CID 119178892
N-[[1-[4-(1,2,4-triazol-1-yl)benzoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 47044267
(2,4-dimethylphenyl)-[3-(methylaminomethyl)pyrrolidin-1-yl]methanone;hydrochloride
CID 119540525
[2-(aminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride
CID 119469855
(2-fluoro-4-methylphenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119397919
[3-(methylaminomethyl)piperidin-1-yl]-[4-(tetrazol-1-yl)phenyl]methanone;hydrochloride
CID 119397457
(4-chloro-2-fluorophenyl)-[3-(methylaminomethyl)piperidin-1-yl]methanone;hydrochloride
CID 119395341
[3-(methylaminomethyl)piperidin-1-yl]-pyridin-4-ylmethanone
CID 61204344

Frequently Asked Questions

What is the IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride?
The IUPAC name of [3-(methylaminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride (CID 119399013) is [3-(methylaminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride.
What is the SMILES notation for [3-(methylaminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride?
The canonical SMILES for [3-(methylaminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride is CNCC1CCCN(C(=O)c2ccc(-n3cncn3)cc2C)C1.Cl.
What is the InChIKey of [3-(methylaminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride?
The InChIKey is PCLYCSXNHREHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O.ClH/c1-13-8-15(22-12-19-11-20-22)5-6-16(13)17(23)21-7-3-4-14(10-21)9-18-2;/h5-6,8,11-12,14,18H,3-4,7,9-10H2,1-2H3;1H.
What are the key properties of [3-(methylaminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride?
[3-(methylaminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride has a molecular weight of 349.87 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(methylaminomethyl)piperidin-1-yl]-[2-methyl-4-(1,2,4-triazol-1-yl)phenyl]methanone;hydrochloride is sourced from PubChem (CID 119399013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).