1-methyl-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide

C12H21N5O — CID 91797106

IUPAC1-methyl-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide
SMILESCN1CCCC(C(=O)NCCCn2ccnn2)C1
InChIInChI=1S/C12H21N5O/c1-16-7-2-4-11(10-16)12(18)13-5-3-8-17-9-6-14-15-17/h6,9,11H,2-5,7-8,10H2,1H3,(H,13,18)
InChIKeyCEJVJWQQQASJPO-UHFFFAOYSA-N
MW251.33 g/mol
LogP0.13
Rot. Bonds5

About 1-methyl-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide

1-methyl-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide (PubChem CID 91797106) has the molecular formula C12H21N5O and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-methyl-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name1-methyl-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide
PubChem CID91797106
Molecular FormulaC12H21N5O
Molecular Weight251.33 g/mol
Exact Mass251.17
IUPAC Name1-methyl-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide
SMILESCN1CCCC(C(=O)NCCCn2ccnn2)C1
InChIInChI=1S/C12H21N5O/c1-16-7-2-4-11(10-16)12(18)13-5-3-8-17-9-6-14-15-17/h6,9,11H,2-5,7-8,10H2,1H3,(H,13,18)
InChIKeyCEJVJWQQQASJPO-UHFFFAOYSA-N
XLogP0.13
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide?
The IUPAC name of 1-methyl-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide (CID 91797106) is 1-methyl-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide.
What is the SMILES notation for 1-methyl-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide?
The canonical SMILES for 1-methyl-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide is CN1CCCC(C(=O)NCCCn2ccnn2)C1.
What is the InChIKey of 1-methyl-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide?
The InChIKey is CEJVJWQQQASJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O/c1-16-7-2-4-11(10-16)12(18)13-5-3-8-17-9-6-14-15-17/h6,9,11H,2-5,7-8,10H2,1H3,(H,13,18).
What are the key properties of 1-methyl-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide?
1-methyl-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide has a molecular weight of 251.33 g/mol, XLogP of 0.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[3-(triazol-1-yl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 91797106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).