N-[2-(4-butoxyphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide

C15H20N4O3 — CID 2200166

IUPACN-[2-(4-butoxyphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCCCOc1ccc(OCCNC(=O)c2ncn[nH]2)cc1
InChIInChI=1S/C15H20N4O3/c1-2-3-9-21-12-4-6-13(7-5-12)22-10-8-16-15(20)14-17-11-18-19-14/h4-7,11H,2-3,8-10H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyMEDRCQMAIYGGNO-UHFFFAOYSA-N
MW304.35 g/mol
LogP1.79
Rot. Bonds9

About N-[2-(4-butoxyphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide

N-[2-(4-butoxyphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide (PubChem CID 2200166) has the molecular formula C15H20N4O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is N-[2-(4-butoxyphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide.

Molecular Properties

Compound NameN-[2-(4-butoxyphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide
PubChem CID2200166
Molecular FormulaC15H20N4O3
Molecular Weight304.35 g/mol
Exact Mass304.15
IUPAC NameN-[2-(4-butoxyphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide
SMILESCCCCOc1ccc(OCCNC(=O)c2ncn[nH]2)cc1
InChIInChI=1S/C15H20N4O3/c1-2-3-9-21-12-4-6-13(7-5-12)22-10-8-16-15(20)14-17-11-18-19-14/h4-7,11H,2-3,8-10H2,1H3,(H,16,20)(H,17,18,19)
InChIKeyMEDRCQMAIYGGNO-UHFFFAOYSA-N
XLogP1.79
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.79
H-Bond Donors ≤ 52
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-[2-(4-butoxyphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The IUPAC name of N-[2-(4-butoxyphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide (CID 2200166) is N-[2-(4-butoxyphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide.
What is the SMILES notation for N-[2-(4-butoxyphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The canonical SMILES for N-[2-(4-butoxyphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide is CCCCOc1ccc(OCCNC(=O)c2ncn[nH]2)cc1.
What is the InChIKey of N-[2-(4-butoxyphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide?
The InChIKey is MEDRCQMAIYGGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O3/c1-2-3-9-21-12-4-6-13(7-5-12)22-10-8-16-15(20)14-17-11-18-19-14/h4-7,11H,2-3,8-10H2,1H3,(H,16,20)(H,17,18,19).
What are the key properties of N-[2-(4-butoxyphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide?
N-[2-(4-butoxyphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide has a molecular weight of 304.35 g/mol, XLogP of 1.79, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-butoxyphenoxy)ethyl]-1H-1,2,4-triazole-5-carboxamide is sourced from PubChem (CID 2200166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).