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

C15H18N6O — CID 50961520

IUPAC1-(4-methoxyphenyl)-3-propan-2-yl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
SMILESCOc1ccc(-n2nc(C(C)C)nc2Cn2cncn2)cc1
InChIInChI=1S/C15H18N6O/c1-11(2)15-18-14(8-20-10-16-9-17-20)21(19-15)12-4-6-13(22-3)7-5-12/h4-7,9-11H,8H2,1-3H3
InChIKeyASRFHOQXTXQQEE-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.04
Rot. Bonds5

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

1-(4-methoxyphenyl)-3-propan-2-yl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole (PubChem CID 50961520) has the molecular formula C15H18N6O and a molecular weight of 298.35 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-propan-2-yl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-propan-2-yl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
PubChem CID50961520
Molecular FormulaC15H18N6O
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC Name1-(4-methoxyphenyl)-3-propan-2-yl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole
SMILESCOc1ccc(-n2nc(C(C)C)nc2Cn2cncn2)cc1
InChIInChI=1S/C15H18N6O/c1-11(2)15-18-14(8-20-10-16-9-17-20)21(19-15)12-4-6-13(22-3)7-5-12/h4-7,9-11H,8H2,1-3H3
InChIKeyASRFHOQXTXQQEE-UHFFFAOYSA-N
XLogP2.04
TPSA70.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-propan-2-yl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole?
The IUPAC name of 1-(4-methoxyphenyl)-3-propan-2-yl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole (CID 50961520) is 1-(4-methoxyphenyl)-3-propan-2-yl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-propan-2-yl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole?
The canonical SMILES for 1-(4-methoxyphenyl)-3-propan-2-yl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole is COc1ccc(-n2nc(C(C)C)nc2Cn2cncn2)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-propan-2-yl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole?
The InChIKey is ASRFHOQXTXQQEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O/c1-11(2)15-18-14(8-20-10-16-9-17-20)21(19-15)12-4-6-13(22-3)7-5-12/h4-7,9-11H,8H2,1-3H3.
What are the key properties of 1-(4-methoxyphenyl)-3-propan-2-yl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole?
1-(4-methoxyphenyl)-3-propan-2-yl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole has a molecular weight of 298.35 g/mol, XLogP of 2.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-propan-2-yl-5-(1,2,4-triazol-1-ylmethyl)-1,2,4-triazole is sourced from PubChem (CID 50961520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).