butyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate

C18H31N5O3 — CID 70773602

IUPACbutyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(c2nnc(CN3CCOCC3)n2C)CC1
InChIInChI=1S/C18H31N5O3/c1-3-4-11-26-18(24)23-7-5-15(6-8-23)17-20-19-16(21(17)2)14-22-9-12-25-13-10-22/h15H,3-14H2,1-2H3
InChIKeyVXMKZJVDHONYQY-UHFFFAOYSA-N
MW365.48 g/mol
LogP1.76
Rot. Bonds6

About butyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate

butyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate (PubChem CID 70773602) has the molecular formula C18H31N5O3 and a molecular weight of 365.48 g/mol. Its IUPAC name is butyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
PubChem CID70773602
Molecular FormulaC18H31N5O3
Molecular Weight365.48 g/mol
Exact Mass365.24
IUPAC Namebutyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate
SMILESCCCCOC(=O)N1CCC(c2nnc(CN3CCOCC3)n2C)CC1
InChIInChI=1S/C18H31N5O3/c1-3-4-11-26-18(24)23-7-5-15(6-8-23)17-20-19-16(21(17)2)14-22-9-12-25-13-10-22/h15H,3-14H2,1-2H3
InChIKeyVXMKZJVDHONYQY-UHFFFAOYSA-N
XLogP1.76
TPSA72.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze butyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

4-{[4-methyl-5-(1-methylpiperidin-4-yl)-4H-1,2,4-triazol-3-yl]methyl}morpholine
CID 70704629
N-isopropyl-3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide
CID 70707648
propyl 3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carboxylate
CID 70708723
3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]-1-(propoxyacetyl)piperidine
CID 70714643
4-({3-[4-methyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)morpholine
CID 70720360
4-({1-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-4-piperidinyl}methyl)morpholine
CID 70745281
2-[methyl({4-methyl-5-[1-(tetrahydro-2H-pyran-4-ylcarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)amino]ethanol
CID 70754917
4-({5-[1-(cyclopentylcarbonyl)piperidin-4-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
CID 70757749
4-({5-[1-(3-cyclopropylpropanoyl)piperidin-3-yl]-4-methyl-4H-1,2,4-triazol-3-yl}methyl)morpholine
CID 70774416
N-ethyl-N-methyl-2-{3-[4-methyl-5-(morpholin-4-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-2-oxoethanamine
CID 70775487
N-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-4-(morpholin-4-ylmethyl)piperidine-1-carboxamide
CID 71892915
N-methyl-2-{3-[4-methyl-5-(4-morpholinylmethyl)-4H-1,2,4-triazol-3-yl]-1-piperidinyl}-2-oxoethanamine dihydrochloride
CID 70772697

Frequently Asked Questions

What is the IUPAC name of butyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The IUPAC name of butyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate (CID 70773602) is butyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate.
What is the SMILES notation for butyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The canonical SMILES for butyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate is CCCCOC(=O)N1CCC(c2nnc(CN3CCOCC3)n2C)CC1.
What is the InChIKey of butyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
The InChIKey is VXMKZJVDHONYQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N5O3/c1-3-4-11-26-18(24)23-7-5-15(6-8-23)17-20-19-16(21(17)2)14-22-9-12-25-13-10-22/h15H,3-14H2,1-2H3.
What are the key properties of butyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate?
butyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate has a molecular weight of 365.48 g/mol, XLogP of 1.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[4-methyl-5-(morpholin-4-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carboxylate is sourced from PubChem (CID 70773602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).