2-[3-(2-cyanopropan-2-yl)-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)phenyl]-2-methylpropanenitrile

C17H21N5 — CID 57149579

IUPAC2-[3-(2-cyanopropan-2-yl)-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(CN2C=NNC2)cc(C(C)(C)C#N)c1
InChIInChI=1S/C17H21N5/c1-16(2,9-18)14-5-13(8-22-11-20-21-12-22)6-15(7-14)17(3,4)10-19/h5-7,11,21H,8,12H2,1-4H3
InChIKeyDUALBDWVVJYVGQ-UHFFFAOYSA-N
MW295.39 g/mol
LogP2.59
Rot. Bonds4

About 2-[3-(2-cyanopropan-2-yl)-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)phenyl]-2-methylpropanenitrile

2-[3-(2-cyanopropan-2-yl)-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)phenyl]-2-methylpropanenitrile (PubChem CID 57149579) has the molecular formula C17H21N5 and a molecular weight of 295.39 g/mol. Its IUPAC name is 2-[3-(2-cyanopropan-2-yl)-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)phenyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[3-(2-cyanopropan-2-yl)-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)phenyl]-2-methylpropanenitrile
PubChem CID57149579
Molecular FormulaC17H21N5
Molecular Weight295.39 g/mol
Exact Mass295.18
IUPAC Name2-[3-(2-cyanopropan-2-yl)-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)phenyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(CN2C=NNC2)cc(C(C)(C)C#N)c1
InChIInChI=1S/C17H21N5/c1-16(2,9-18)14-5-13(8-22-11-20-21-12-22)6-15(7-14)17(3,4)10-19/h5-7,11,21H,8,12H2,1-4H3
InChIKeyDUALBDWVVJYVGQ-UHFFFAOYSA-N
XLogP2.59
TPSA75.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.39
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-cyanopropan-2-yl)-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)phenyl]-2-methylpropanenitrile?
The IUPAC name of 2-[3-(2-cyanopropan-2-yl)-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)phenyl]-2-methylpropanenitrile (CID 57149579) is 2-[3-(2-cyanopropan-2-yl)-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)phenyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[3-(2-cyanopropan-2-yl)-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)phenyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[3-(2-cyanopropan-2-yl)-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)phenyl]-2-methylpropanenitrile is CC(C)(C#N)c1cc(CN2C=NNC2)cc(C(C)(C)C#N)c1.
What is the InChIKey of 2-[3-(2-cyanopropan-2-yl)-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)phenyl]-2-methylpropanenitrile?
The InChIKey is DUALBDWVVJYVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5/c1-16(2,9-18)14-5-13(8-22-11-20-21-12-22)6-15(7-14)17(3,4)10-19/h5-7,11,21H,8,12H2,1-4H3.
What are the key properties of 2-[3-(2-cyanopropan-2-yl)-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)phenyl]-2-methylpropanenitrile?
2-[3-(2-cyanopropan-2-yl)-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)phenyl]-2-methylpropanenitrile has a molecular weight of 295.39 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-cyanopropan-2-yl)-5-(1,5-dihydro-1,2,4-triazol-4-ylmethyl)phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 57149579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).