3-amino-N-hexyl-N-(2-hydroxyethyl)-1H-1,2,4-triazole-5-carboxamide

C11H21N5O2 — CID 55115433

IUPAC3-amino-N-hexyl-N-(2-hydroxyethyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCCCCCCN(CCO)C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C11H21N5O2/c1-2-3-4-5-6-16(7-8-17)10(18)9-13-11(12)15-14-9/h17H,2-8H2,1H3,(H3,12,13,14,15)
InChIKeyAMFBTNLZAJTCTL-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.40
Rot. Bonds8

About 3-amino-N-hexyl-N-(2-hydroxyethyl)-1H-1,2,4-triazole-5-carboxamide

3-amino-N-hexyl-N-(2-hydroxyethyl)-1H-1,2,4-triazole-5-carboxamide (PubChem CID 55115433) has the molecular formula C11H21N5O2 and a molecular weight of 255.32 g/mol. Its IUPAC name is 3-amino-N-hexyl-N-(2-hydroxyethyl)-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound Name3-amino-N-hexyl-N-(2-hydroxyethyl)-1H-1,2,4-triazole-5-carboxamide
PubChem CID55115433
Molecular FormulaC11H21N5O2
Molecular Weight255.32 g/mol
Exact Mass255.17
IUPAC Name3-amino-N-hexyl-N-(2-hydroxyethyl)-1H-1,2,4-triazole-5-carboxamide
SMILESCCCCCCN(CCO)C(=O)c1nc(N)n[nH]1
InChIInChI=1S/C11H21N5O2/c1-2-3-4-5-6-16(7-8-17)10(18)9-13-11(12)15-14-9/h17H,2-8H2,1H3,(H3,12,13,14,15)
InChIKeyAMFBTNLZAJTCTL-UHFFFAOYSA-N
XLogP0.40
TPSA108.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.40
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 3-amino-N-hexyl-N-(2-hydroxyethyl)-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of 3-amino-N-hexyl-N-(2-hydroxyethyl)-1H-1,2,4-triazole-5-carboxamide (CID 55115433) is 3-amino-N-hexyl-N-(2-hydroxyethyl)-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for 3-amino-N-hexyl-N-(2-hydroxyethyl)-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for 3-amino-N-hexyl-N-(2-hydroxyethyl)-1H-1,2,4-triazole-5-carboxamide is CCCCCCN(CCO)C(=O)c1nc(N)n[nH]1.
What is the InChIKey of 3-amino-N-hexyl-N-(2-hydroxyethyl)-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is AMFBTNLZAJTCTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N5O2/c1-2-3-4-5-6-16(7-8-17)10(18)9-13-11(12)15-14-9/h17H,2-8H2,1H3,(H3,12,13,14,15).
What are the key properties of 3-amino-N-hexyl-N-(2-hydroxyethyl)-1H-1,2,4-triazole-5-carboxamide?
3-amino-N-hexyl-N-(2-hydroxyethyl)-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 255.32 g/mol, XLogP of 0.40, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-hexyl-N-(2-hydroxyethyl)-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 55115433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).