2-(4-chlorophenyl)-2-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)hexanenitrile

C15H19ClN4 — CID 126611640

IUPAC2-(4-chlorophenyl)-2-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)hexanenitrile
SMILESCCCCC(C#N)(CN1CN=CN1)c1ccc(Cl)cc1
InChIInChI=1S/C15H19ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11H,2-3,8,10,12H2,1H3,(H,18,19)
InChIKeyUALAHJFQOHHSJU-UHFFFAOYSA-N
MW290.80 g/mol
LogP3.10
Rot. Bonds6

About 2-(4-chlorophenyl)-2-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)hexanenitrile

2-(4-chlorophenyl)-2-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)hexanenitrile (PubChem CID 126611640) has the molecular formula C15H19ClN4 and a molecular weight of 290.80 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)hexanenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)hexanenitrile
PubChem CID126611640
Molecular FormulaC15H19ClN4
Molecular Weight290.80 g/mol
Exact Mass290.13
IUPAC Name2-(4-chlorophenyl)-2-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)hexanenitrile
SMILESCCCCC(C#N)(CN1CN=CN1)c1ccc(Cl)cc1
InChIInChI=1S/C15H19ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11H,2-3,8,10,12H2,1H3,(H,18,19)
InChIKeyUALAHJFQOHHSJU-UHFFFAOYSA-N
XLogP3.10
TPSA51.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.80
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)hexanenitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)hexanenitrile (CID 126611640) is 2-(4-chlorophenyl)-2-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)hexanenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)hexanenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)hexanenitrile is CCCCC(C#N)(CN1CN=CN1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)hexanenitrile?
The InChIKey is UALAHJFQOHHSJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11H,2-3,8,10,12H2,1H3,(H,18,19).
What are the key properties of 2-(4-chlorophenyl)-2-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)hexanenitrile?
2-(4-chlorophenyl)-2-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)hexanenitrile has a molecular weight of 290.80 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-(1,3-dihydro-1,2,4-triazol-2-ylmethyl)hexanenitrile is sourced from PubChem (CID 126611640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).