[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylphenyl)methanone

C21H29N5O2 — CID 72908429

IUPAC[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(c3nnc(CN4CCOCC4)n3C)CC2)cc1
InChIInChI=1S/C21H29N5O2/c1-16-3-5-18(6-4-16)21(27)26-9-7-17(8-10-26)20-23-22-19(24(20)2)15-25-11-13-28-14-12-25/h3-6,17H,7-15H2,1-2H3
InChIKeyVRMRMPXDKQEORU-UHFFFAOYSA-N
MW383.50 g/mol
LogP1.98
Rot. Bonds4

About [4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylphenyl)methanone

[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylphenyl)methanone (PubChem CID 72908429) has the molecular formula C21H29N5O2 and a molecular weight of 383.50 g/mol. Its IUPAC name is [4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylphenyl)methanone
PubChem CID72908429
Molecular FormulaC21H29N5O2
Molecular Weight383.50 g/mol
Exact Mass383.23
IUPAC Name[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)N2CCC(c3nnc(CN4CCOCC4)n3C)CC2)cc1
InChIInChI=1S/C21H29N5O2/c1-16-3-5-18(6-4-16)21(27)26-9-7-17(8-10-26)20-23-22-19(24(20)2)15-25-11-13-28-14-12-25/h3-6,17H,7-15H2,1-2H3
InChIKeyVRMRMPXDKQEORU-UHFFFAOYSA-N
XLogP1.98
TPSA63.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.50
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylphenyl)methanone with MolForge

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Related Compounds

cyclopropyl-[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 70766585
1-methyl-4-[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl]pyridin-2-one
CID 72927664
[4-[4-methyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(5-methylthiophen-2-yl)methanone
CID 72920446
4-[[4-methyl-5-(1-pyrimidin-2-ylpiperidin-4-yl)-1,2,4-triazol-3-yl]methyl]morpholine
CID 70712761
(4-hydroxyphenyl)-[4-[5-(imidazol-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72876928
1-[4-[4-methyl-5-[(4-methylpiperazin-1-yl)methyl]-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 72870073
4-[[5-[1-[(2-fluorophenyl)methyl]piperidin-4-yl]-4-methyl-1,2,4-triazol-3-yl]methyl]morpholine
CID 72911931
2-hydroxy-1-[3-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]ethanone
CID 70739128
(3-hydroxy-2-pyridinyl)-[4-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]methanone
CID 72917230
4-[[4-methyl-5-[1-(2-methyl-4-pyridinyl)piperidin-4-yl]-1,2,4-triazol-3-yl]methyl]morpholine
CID 70776646
[4-[5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-(3,5-dimethylphenyl)methanone
CID 70736537
[4-[5-(azepan-1-ylmethyl)-4-methyl-1,2,4-triazol-3-yl]piperidin-1-yl]-cyclopropylmethanone
CID 72907262

Frequently Asked Questions

What is the IUPAC name of [4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylphenyl)methanone?
The IUPAC name of [4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylphenyl)methanone (CID 72908429) is [4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)N2CCC(c3nnc(CN4CCOCC4)n3C)CC2)cc1.
What is the InChIKey of [4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylphenyl)methanone?
The InChIKey is VRMRMPXDKQEORU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O2/c1-16-3-5-18(6-4-16)21(27)26-9-7-17(8-10-26)20-23-22-19(24(20)2)15-25-11-13-28-14-12-25/h3-6,17H,7-15H2,1-2H3.
What are the key properties of [4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylphenyl)methanone?
[4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylphenyl)methanone has a molecular weight of 383.50 g/mol, XLogP of 1.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 72908429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).