[1-[5-(2H-triazol-4-yl)pentanoyl]piperidin-4-yl]carbamic acid

C13H21N5O3 — CID 90218966

IUPAC[1-[5-(2H-triazol-4-yl)pentanoyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(C(=O)CCCCc2cn[nH]n2)CC1
InChIInChI=1S/C13H21N5O3/c19-12(4-2-1-3-11-9-14-17-16-11)18-7-5-10(6-8-18)15-13(20)21/h9-10,15H,1-8H2,(H,20,21)(H,14,16,17)
InChIKeyISGGZAUDYGTCQG-UHFFFAOYSA-N
MW295.34 g/mol
LogP0.78
Rot. Bonds6

About [1-[5-(2H-triazol-4-yl)pentanoyl]piperidin-4-yl]carbamic acid

[1-[5-(2H-triazol-4-yl)pentanoyl]piperidin-4-yl]carbamic acid (PubChem CID 90218966) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is [1-[5-(2H-triazol-4-yl)pentanoyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[5-(2H-triazol-4-yl)pentanoyl]piperidin-4-yl]carbamic acid
PubChem CID90218966
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name[1-[5-(2H-triazol-4-yl)pentanoyl]piperidin-4-yl]carbamic acid
SMILESO=C(O)NC1CCN(C(=O)CCCCc2cn[nH]n2)CC1
InChIInChI=1S/C13H21N5O3/c19-12(4-2-1-3-11-9-14-17-16-11)18-7-5-10(6-8-18)15-13(20)21/h9-10,15H,1-8H2,(H,20,21)(H,14,16,17)
InChIKeyISGGZAUDYGTCQG-UHFFFAOYSA-N
XLogP0.78
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[5-(2H-triazol-4-yl)pentanoyl]piperidin-4-yl]carbamic acid?
The IUPAC name of [1-[5-(2H-triazol-4-yl)pentanoyl]piperidin-4-yl]carbamic acid (CID 90218966) is [1-[5-(2H-triazol-4-yl)pentanoyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[5-(2H-triazol-4-yl)pentanoyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[5-(2H-triazol-4-yl)pentanoyl]piperidin-4-yl]carbamic acid is O=C(O)NC1CCN(C(=O)CCCCc2cn[nH]n2)CC1.
What is the InChIKey of [1-[5-(2H-triazol-4-yl)pentanoyl]piperidin-4-yl]carbamic acid?
The InChIKey is ISGGZAUDYGTCQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c19-12(4-2-1-3-11-9-14-17-16-11)18-7-5-10(6-8-18)15-13(20)21/h9-10,15H,1-8H2,(H,20,21)(H,14,16,17).
What are the key properties of [1-[5-(2H-triazol-4-yl)pentanoyl]piperidin-4-yl]carbamic acid?
[1-[5-(2H-triazol-4-yl)pentanoyl]piperidin-4-yl]carbamic acid has a molecular weight of 295.34 g/mol, XLogP of 0.78, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-(2H-triazol-4-yl)pentanoyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 90218966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).