5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2H-triazole-4-carboxamide

C16H22N4O3 — CID 169403821

IUPAC5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2H-triazole-4-carboxamide
SMILESCCOc1cc(-c2n[nH]nc2C(N)=O)ccc1OCCC(C)C
InChIInChI=1S/C16H22N4O3/c1-4-22-13-9-11(14-15(16(17)21)19-20-18-14)5-6-12(13)23-8-7-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,17,21)(H,18,19,20)
InChIKeyAZULJCBNQSQGPX-UHFFFAOYSA-N
MW318.38 g/mol
LogP2.39
Rot. Bonds8

About 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2H-triazole-4-carboxamide

5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2H-triazole-4-carboxamide (PubChem CID 169403821) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2H-triazole-4-carboxamide.

Molecular Properties

Compound Name5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2H-triazole-4-carboxamide
PubChem CID169403821
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2H-triazole-4-carboxamide
SMILESCCOc1cc(-c2n[nH]nc2C(N)=O)ccc1OCCC(C)C
InChIInChI=1S/C16H22N4O3/c1-4-22-13-9-11(14-15(16(17)21)19-20-18-14)5-6-12(13)23-8-7-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,17,21)(H,18,19,20)
InChIKeyAZULJCBNQSQGPX-UHFFFAOYSA-N
XLogP2.39
TPSA103.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-ethoxy-4-methoxyphenyl)-2H-triazole-4-carboxamide
CID 169402032
ethyl 5-(3-ethoxy-4-propoxyphenyl)-2H-triazole-4-carboxylate
CID 169399819
ethyl 5-(4-butoxy-3-ethoxyphenyl)-2H-triazole-4-carboxylate
CID 169399810
5-(3-methoxy-4-pentoxyphenyl)-2H-triazole-4-carboxamide
CID 169402811
ethyl 4-[5-(5-carbamoyl-2H-triazol-4-yl)-2-methoxyphenoxy]butanoate
CID 169403958
5-(4-cyclopentyloxy-3-ethoxyphenyl)-2H-triazole-4-carboxamide
CID 169402963
5-(3-methyl-4-propoxyphenyl)-2H-triazole-4-carboxamide
CID 169402490
5-[3-[(3,4-diethoxyphenyl)methoxy]phenyl]-2H-triazole-4-carboxamide
CID 169402978
5-(4-butoxy-3-fluorophenyl)-2H-triazole-4-carboxamide
CID 169402524
ethyl 5-(3-ethoxy-4-propanoyloxyphenyl)-2H-triazole-4-carboxylate
CID 169400780
5-[3-ethoxy-4-[2-(naphthalen-1-ylamino)-2-oxoethoxy]phenyl]-2H-triazole-4-carboxamide
CID 169403992
5-[3-(cyclopropylmethoxy)-4-methoxyphenyl]-2H-triazole-4-carboxamide
CID 169402338

Frequently Asked Questions

What is the IUPAC name of 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2H-triazole-4-carboxamide?
The IUPAC name of 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2H-triazole-4-carboxamide (CID 169403821) is 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2H-triazole-4-carboxamide.
What is the SMILES notation for 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2H-triazole-4-carboxamide?
The canonical SMILES for 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2H-triazole-4-carboxamide is CCOc1cc(-c2n[nH]nc2C(N)=O)ccc1OCCC(C)C.
What is the InChIKey of 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2H-triazole-4-carboxamide?
The InChIKey is AZULJCBNQSQGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c1-4-22-13-9-11(14-15(16(17)21)19-20-18-14)5-6-12(13)23-8-7-10(2)3/h5-6,9-10H,4,7-8H2,1-3H3,(H2,17,21)(H,18,19,20).
What are the key properties of 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2H-triazole-4-carboxamide?
5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2H-triazole-4-carboxamide has a molecular weight of 318.38 g/mol, XLogP of 2.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-ethoxy-4-(3-methylbutoxy)phenyl]-2H-triazole-4-carboxamide is sourced from PubChem (CID 169403821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).