1-(2-methylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-3-carboxamide

C13H21N5O2 — CID 60983453

IUPAC1-(2-methylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-3-carboxamide
SMILESCC(C)C(=O)N1CCCC(C(=O)NCc2ncn[nH]2)C1
InChIInChI=1S/C13H21N5O2/c1-9(2)13(20)18-5-3-4-10(7-18)12(19)14-6-11-15-8-16-17-11/h8-10H,3-7H2,1-2H3,(H,14,19)(H,15,16,17)
InChIKeySBWBYUULTRLUAE-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.32
Rot. Bonds4

About 1-(2-methylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-3-carboxamide

1-(2-methylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-3-carboxamide (PubChem CID 60983453) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 1-(2-methylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-3-carboxamide.

Molecular Properties

Compound Name1-(2-methylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-3-carboxamide
PubChem CID60983453
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name1-(2-methylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-3-carboxamide
SMILESCC(C)C(=O)N1CCCC(C(=O)NCc2ncn[nH]2)C1
InChIInChI=1S/C13H21N5O2/c1-9(2)13(20)18-5-3-4-10(7-18)12(19)14-6-11-15-8-16-17-11/h8-10H,3-7H2,1-2H3,(H,14,19)(H,15,16,17)
InChIKeySBWBYUULTRLUAE-UHFFFAOYSA-N
XLogP0.32
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-3-carboxamide?
The IUPAC name of 1-(2-methylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-3-carboxamide (CID 60983453) is 1-(2-methylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-3-carboxamide.
What is the SMILES notation for 1-(2-methylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-3-carboxamide?
The canonical SMILES for 1-(2-methylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-3-carboxamide is CC(C)C(=O)N1CCCC(C(=O)NCc2ncn[nH]2)C1.
What is the InChIKey of 1-(2-methylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-3-carboxamide?
The InChIKey is SBWBYUULTRLUAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-9(2)13(20)18-5-3-4-10(7-18)12(19)14-6-11-15-8-16-17-11/h8-10H,3-7H2,1-2H3,(H,14,19)(H,15,16,17).
What are the key properties of 1-(2-methylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-3-carboxamide?
1-(2-methylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-3-carboxamide has a molecular weight of 279.34 g/mol, XLogP of 0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropanoyl)-N-(1H-1,2,4-triazol-5-ylmethyl)piperidine-3-carboxamide is sourced from PubChem (CID 60983453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).