3-[2-benzyl-3-(2-methoxyphenyl)-3H-1,2,4-triazol-1-yl]propanenitrile

C19H20N4O — CID 70194935

IUPAC3-[2-benzyl-3-(2-methoxyphenyl)-3H-1,2,4-triazol-1-yl]propanenitrile
SMILESCOc1ccccc1C1N=CN(CCC#N)N1Cc1ccccc1
InChIInChI=1S/C19H20N4O/c1-24-18-11-6-5-10-17(18)19-21-15-22(13-7-12-20)23(19)14-16-8-3-2-4-9-16/h2-6,8-11,15,19H,7,13-14H2,1H3
InChIKeyCPWVMTLWUPSJIH-UHFFFAOYSA-N
MW320.40 g/mol
LogP3.37
Rot. Bonds6

About 3-[2-benzyl-3-(2-methoxyphenyl)-3H-1,2,4-triazol-1-yl]propanenitrile

3-[2-benzyl-3-(2-methoxyphenyl)-3H-1,2,4-triazol-1-yl]propanenitrile (PubChem CID 70194935) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 3-[2-benzyl-3-(2-methoxyphenyl)-3H-1,2,4-triazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[2-benzyl-3-(2-methoxyphenyl)-3H-1,2,4-triazol-1-yl]propanenitrile
PubChem CID70194935
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name3-[2-benzyl-3-(2-methoxyphenyl)-3H-1,2,4-triazol-1-yl]propanenitrile
SMILESCOc1ccccc1C1N=CN(CCC#N)N1Cc1ccccc1
InChIInChI=1S/C19H20N4O/c1-24-18-11-6-5-10-17(18)19-21-15-22(13-7-12-20)23(19)14-16-8-3-2-4-9-16/h2-6,8-11,15,19H,7,13-14H2,1H3
InChIKeyCPWVMTLWUPSJIH-UHFFFAOYSA-N
XLogP3.37
TPSA51.86 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[2-benzyl-3-(2-methoxyphenyl)-3H-1,2,4-triazol-1-yl]propanenitrile?
The IUPAC name of 3-[2-benzyl-3-(2-methoxyphenyl)-3H-1,2,4-triazol-1-yl]propanenitrile (CID 70194935) is 3-[2-benzyl-3-(2-methoxyphenyl)-3H-1,2,4-triazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[2-benzyl-3-(2-methoxyphenyl)-3H-1,2,4-triazol-1-yl]propanenitrile?
The canonical SMILES for 3-[2-benzyl-3-(2-methoxyphenyl)-3H-1,2,4-triazol-1-yl]propanenitrile is COc1ccccc1C1N=CN(CCC#N)N1Cc1ccccc1.
What is the InChIKey of 3-[2-benzyl-3-(2-methoxyphenyl)-3H-1,2,4-triazol-1-yl]propanenitrile?
The InChIKey is CPWVMTLWUPSJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O/c1-24-18-11-6-5-10-17(18)19-21-15-22(13-7-12-20)23(19)14-16-8-3-2-4-9-16/h2-6,8-11,15,19H,7,13-14H2,1H3.
What are the key properties of 3-[2-benzyl-3-(2-methoxyphenyl)-3H-1,2,4-triazol-1-yl]propanenitrile?
3-[2-benzyl-3-(2-methoxyphenyl)-3H-1,2,4-triazol-1-yl]propanenitrile has a molecular weight of 320.40 g/mol, XLogP of 3.37, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-benzyl-3-(2-methoxyphenyl)-3H-1,2,4-triazol-1-yl]propanenitrile is sourced from PubChem (CID 70194935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).