2-[1-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]piperidin-3-yl]acetic acid

C13H21N5O3 — CID 64518678

IUPAC2-[1-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]piperidin-3-yl]acetic acid
SMILESCc1nc(CN(C)C(=O)N2CCCC(CC(=O)O)C2)n[nH]1
InChIInChI=1S/C13H21N5O3/c1-9-14-11(16-15-9)8-17(2)13(21)18-5-3-4-10(7-18)6-12(19)20/h10H,3-8H2,1-2H3,(H,19,20)(H,14,15,16)
InChIKeyYSAGBAKYMJMKQF-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.85
Rot. Bonds4

About 2-[1-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]piperidin-3-yl]acetic acid

2-[1-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]piperidin-3-yl]acetic acid (PubChem CID 64518678) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 2-[1-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]piperidin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]piperidin-3-yl]acetic acid
PubChem CID64518678
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name2-[1-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]piperidin-3-yl]acetic acid
SMILESCc1nc(CN(C)C(=O)N2CCCC(CC(=O)O)C2)n[nH]1
InChIInChI=1S/C13H21N5O3/c1-9-14-11(16-15-9)8-17(2)13(21)18-5-3-4-10(7-18)6-12(19)20/h10H,3-8H2,1-2H3,(H,19,20)(H,14,15,16)
InChIKeyYSAGBAKYMJMKQF-UHFFFAOYSA-N
XLogP0.85
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]piperidin-3-yl]acetic acid?
The IUPAC name of 2-[1-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]piperidin-3-yl]acetic acid (CID 64518678) is 2-[1-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]piperidin-3-yl]acetic acid.
What is the SMILES notation for 2-[1-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]piperidin-3-yl]acetic acid?
The canonical SMILES for 2-[1-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]piperidin-3-yl]acetic acid is Cc1nc(CN(C)C(=O)N2CCCC(CC(=O)O)C2)n[nH]1.
What is the InChIKey of 2-[1-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]piperidin-3-yl]acetic acid?
The InChIKey is YSAGBAKYMJMKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-9-14-11(16-15-9)8-17(2)13(21)18-5-3-4-10(7-18)6-12(19)20/h10H,3-8H2,1-2H3,(H,19,20)(H,14,15,16).
What are the key properties of 2-[1-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]piperidin-3-yl]acetic acid?
2-[1-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]piperidin-3-yl]acetic acid has a molecular weight of 295.34 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[methyl-[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]carbamoyl]piperidin-3-yl]acetic acid is sourced from PubChem (CID 64518678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).