4-(3,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-2H-triazole

C17H17N3O3 — CID 91938086

IUPAC4-(3,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-2H-triazole
SMILESCOc1ccc(-c2n[nH]nc2-c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C17H17N3O3/c1-21-13-6-4-11(5-7-13)16-17(19-20-18-16)12-8-14(22-2)10-15(9-12)23-3/h4-10H,1-3H3,(H,18,19,20)
InChIKeyKYEDCXFGICFKBS-UHFFFAOYSA-N
MW311.34 g/mol
LogP3.16
Rot. Bonds5

About 4-(3,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-2H-triazole

4-(3,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-2H-triazole (PubChem CID 91938086) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is 4-(3,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-2H-triazole.

Molecular Properties

Compound Name4-(3,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-2H-triazole
PubChem CID91938086
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name4-(3,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-2H-triazole
SMILESCOc1ccc(-c2n[nH]nc2-c2cc(OC)cc(OC)c2)cc1
InChIInChI=1S/C17H17N3O3/c1-21-13-6-4-11(5-7-13)16-17(19-20-18-16)12-8-14(22-2)10-15(9-12)23-3/h4-10H,1-3H3,(H,18,19,20)
InChIKeyKYEDCXFGICFKBS-UHFFFAOYSA-N
XLogP3.16
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-2H-triazole?
The IUPAC name of 4-(3,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-2H-triazole (CID 91938086) is 4-(3,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-2H-triazole.
What is the SMILES notation for 4-(3,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-2H-triazole?
The canonical SMILES for 4-(3,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-2H-triazole is COc1ccc(-c2n[nH]nc2-c2cc(OC)cc(OC)c2)cc1.
What is the InChIKey of 4-(3,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-2H-triazole?
The InChIKey is KYEDCXFGICFKBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-21-13-6-4-11(5-7-13)16-17(19-20-18-16)12-8-14(22-2)10-15(9-12)23-3/h4-10H,1-3H3,(H,18,19,20).
What are the key properties of 4-(3,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-2H-triazole?
4-(3,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-2H-triazole has a molecular weight of 311.34 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethoxyphenyl)-5-(4-methoxyphenyl)-2H-triazole is sourced from PubChem (CID 91938086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).