1-(4-methoxyphenyl)-3-propan-2-yl-5-(propan-2-yloxymethyl)-1,2,4-triazole

C16H23N3O2 — CID 50962810

IUPAC1-(4-methoxyphenyl)-3-propan-2-yl-5-(propan-2-yloxymethyl)-1,2,4-triazole
SMILESCOc1ccc(-n2nc(C(C)C)nc2COC(C)C)cc1
InChIInChI=1S/C16H23N3O2/c1-11(2)16-17-15(10-21-12(3)4)19(18-16)13-6-8-14(20-5)9-7-13/h6-9,11-12H,10H2,1-5H3
InChIKeyGRKBNAZWQHURAV-UHFFFAOYSA-N
MW289.38 g/mol
LogP3.32
Rot. Bonds6

About 1-(4-methoxyphenyl)-3-propan-2-yl-5-(propan-2-yloxymethyl)-1,2,4-triazole

1-(4-methoxyphenyl)-3-propan-2-yl-5-(propan-2-yloxymethyl)-1,2,4-triazole (PubChem CID 50962810) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-propan-2-yl-5-(propan-2-yloxymethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-propan-2-yl-5-(propan-2-yloxymethyl)-1,2,4-triazole
PubChem CID50962810
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-(4-methoxyphenyl)-3-propan-2-yl-5-(propan-2-yloxymethyl)-1,2,4-triazole
SMILESCOc1ccc(-n2nc(C(C)C)nc2COC(C)C)cc1
InChIInChI=1S/C16H23N3O2/c1-11(2)16-17-15(10-21-12(3)4)19(18-16)13-6-8-14(20-5)9-7-13/h6-9,11-12H,10H2,1-5H3
InChIKeyGRKBNAZWQHURAV-UHFFFAOYSA-N
XLogP3.32
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-propan-2-yl-5-(propan-2-yloxymethyl)-1,2,4-triazole?
The IUPAC name of 1-(4-methoxyphenyl)-3-propan-2-yl-5-(propan-2-yloxymethyl)-1,2,4-triazole (CID 50962810) is 1-(4-methoxyphenyl)-3-propan-2-yl-5-(propan-2-yloxymethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-propan-2-yl-5-(propan-2-yloxymethyl)-1,2,4-triazole?
The canonical SMILES for 1-(4-methoxyphenyl)-3-propan-2-yl-5-(propan-2-yloxymethyl)-1,2,4-triazole is COc1ccc(-n2nc(C(C)C)nc2COC(C)C)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-propan-2-yl-5-(propan-2-yloxymethyl)-1,2,4-triazole?
The InChIKey is GRKBNAZWQHURAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-11(2)16-17-15(10-21-12(3)4)19(18-16)13-6-8-14(20-5)9-7-13/h6-9,11-12H,10H2,1-5H3.
What are the key properties of 1-(4-methoxyphenyl)-3-propan-2-yl-5-(propan-2-yloxymethyl)-1,2,4-triazole?
1-(4-methoxyphenyl)-3-propan-2-yl-5-(propan-2-yloxymethyl)-1,2,4-triazole has a molecular weight of 289.38 g/mol, XLogP of 3.32, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-propan-2-yl-5-(propan-2-yloxymethyl)-1,2,4-triazole is sourced from PubChem (CID 50962810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).