2-[4-(2-hydroxy-2-methoxyethyl)phenoxy]-N-(1H-1,2,4-triazol-5-yl)benzamide

C18H18N4O4 — CID 138641184

IUPAC2-[4-(2-hydroxy-2-methoxyethyl)phenoxy]-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILESCOC(O)Cc1ccc(Oc2ccccc2C(=O)Nc2ncn[nH]2)cc1
InChIInChI=1S/C18H18N4O4/c1-25-16(23)10-12-6-8-13(9-7-12)26-15-5-3-2-4-14(15)17(24)21-18-19-11-20-22-18/h2-9,11,16,23H,10H2,1H3,(H2,19,20,21,22,24)
InChIKeyAVAKCVVUGWEAPY-UHFFFAOYSA-N
MW354.37 g/mol
LogP2.36
Rot. Bonds7

About 2-[4-(2-hydroxy-2-methoxyethyl)phenoxy]-N-(1H-1,2,4-triazol-5-yl)benzamide

2-[4-(2-hydroxy-2-methoxyethyl)phenoxy]-N-(1H-1,2,4-triazol-5-yl)benzamide (PubChem CID 138641184) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2-[4-(2-hydroxy-2-methoxyethyl)phenoxy]-N-(1H-1,2,4-triazol-5-yl)benzamide.

Molecular Properties

Compound Name2-[4-(2-hydroxy-2-methoxyethyl)phenoxy]-N-(1H-1,2,4-triazol-5-yl)benzamide
PubChem CID138641184
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Name2-[4-(2-hydroxy-2-methoxyethyl)phenoxy]-N-(1H-1,2,4-triazol-5-yl)benzamide
SMILESCOC(O)Cc1ccc(Oc2ccccc2C(=O)Nc2ncn[nH]2)cc1
InChIInChI=1S/C18H18N4O4/c1-25-16(23)10-12-6-8-13(9-7-12)26-15-5-3-2-4-14(15)17(24)21-18-19-11-20-22-18/h2-9,11,16,23H,10H2,1H3,(H2,19,20,21,22,24)
InChIKeyAVAKCVVUGWEAPY-UHFFFAOYSA-N
XLogP2.36
TPSA109.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-hydroxy-2-methoxyethyl)phenoxy]-N-(1H-1,2,4-triazol-5-yl)benzamide?
The IUPAC name of 2-[4-(2-hydroxy-2-methoxyethyl)phenoxy]-N-(1H-1,2,4-triazol-5-yl)benzamide (CID 138641184) is 2-[4-(2-hydroxy-2-methoxyethyl)phenoxy]-N-(1H-1,2,4-triazol-5-yl)benzamide.
What is the SMILES notation for 2-[4-(2-hydroxy-2-methoxyethyl)phenoxy]-N-(1H-1,2,4-triazol-5-yl)benzamide?
The canonical SMILES for 2-[4-(2-hydroxy-2-methoxyethyl)phenoxy]-N-(1H-1,2,4-triazol-5-yl)benzamide is COC(O)Cc1ccc(Oc2ccccc2C(=O)Nc2ncn[nH]2)cc1.
What is the InChIKey of 2-[4-(2-hydroxy-2-methoxyethyl)phenoxy]-N-(1H-1,2,4-triazol-5-yl)benzamide?
The InChIKey is AVAKCVVUGWEAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-25-16(23)10-12-6-8-13(9-7-12)26-15-5-3-2-4-14(15)17(24)21-18-19-11-20-22-18/h2-9,11,16,23H,10H2,1H3,(H2,19,20,21,22,24).
What are the key properties of 2-[4-(2-hydroxy-2-methoxyethyl)phenoxy]-N-(1H-1,2,4-triazol-5-yl)benzamide?
2-[4-(2-hydroxy-2-methoxyethyl)phenoxy]-N-(1H-1,2,4-triazol-5-yl)benzamide has a molecular weight of 354.37 g/mol, XLogP of 2.36, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-hydroxy-2-methoxyethyl)phenoxy]-N-(1H-1,2,4-triazol-5-yl)benzamide is sourced from PubChem (CID 138641184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).