N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2H-triazole-4-carboxamide

C12H21N5O2 — CID 74251046

IUPACN-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2H-triazole-4-carboxamide
SMILESO=C(NCCCN1CCCCC1CO)c1cn[nH]n1
InChIInChI=1S/C12H21N5O2/c18-9-10-4-1-2-6-17(10)7-3-5-13-12(19)11-8-14-16-15-11/h8,10,18H,1-7,9H2,(H,13,19)(H,14,15,16)
InChIKeyHRZYHFQPJXBQIO-UHFFFAOYSA-N
MW267.33 g/mol
LogP-0.23
Rot. Bonds6

About N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2H-triazole-4-carboxamide

N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2H-triazole-4-carboxamide (PubChem CID 74251046) has the molecular formula C12H21N5O2 and a molecular weight of 267.33 g/mol. Its IUPAC name is N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2H-triazole-4-carboxamide
PubChem CID74251046
Molecular FormulaC12H21N5O2
Molecular Weight267.33 g/mol
Exact Mass267.17
IUPAC NameN-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2H-triazole-4-carboxamide
SMILESO=C(NCCCN1CCCCC1CO)c1cn[nH]n1
InChIInChI=1S/C12H21N5O2/c18-9-10-4-1-2-6-17(10)7-3-5-13-12(19)11-8-14-16-15-11/h8,10,18H,1-7,9H2,(H,13,19)(H,14,15,16)
InChIKeyHRZYHFQPJXBQIO-UHFFFAOYSA-N
XLogP-0.23
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.23
H-Bond Donors ≤ 53
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 N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2H-triazole-4-carboxamide?
The IUPAC name of N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2H-triazole-4-carboxamide (CID 74251046) is N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2H-triazole-4-carboxamide?
The canonical SMILES for N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2H-triazole-4-carboxamide is O=C(NCCCN1CCCCC1CO)c1cn[nH]n1.
What is the InChIKey of N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2H-triazole-4-carboxamide?
The InChIKey is HRZYHFQPJXBQIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N5O2/c18-9-10-4-1-2-6-17(10)7-3-5-13-12(19)11-8-14-16-15-11/h8,10,18H,1-7,9H2,(H,13,19)(H,14,15,16).
What are the key properties of N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2H-triazole-4-carboxamide?
N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2H-triazole-4-carboxamide has a molecular weight of 267.33 g/mol, XLogP of -0.23, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(hydroxymethyl)piperidin-1-yl]propyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 74251046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).