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

C15H17ClN4 — CID 6336

IUPAC2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile
SMILESCCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
InChIKeyHZJKXKUJVSEEFU-UHFFFAOYSA-N
MW288.78 g/mol
LogP3.58
Rot. Bonds6

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

2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile (PubChem CID 6336) has the molecular formula C15H17ClN4 and a molecular weight of 288.78 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile
PubChem CID6336
Molecular FormulaC15H17ClN4
Molecular Weight288.78 g/mol
Exact Mass288.11
IUPAC Name2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile
SMILESCCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3
InChIKeyHZJKXKUJVSEEFU-UHFFFAOYSA-N
XLogP3.58
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Anastrozole
CID 2187
Penconazole
CID 91693
Fenbuconazole
CID 86138
1-[(3R)-3-(4-chlorophenyl)pentyl]-1,2,4-triazole
CID 25170664
1-[(3R)-3-(4-chlorophenyl)heptyl]-1,2,4-triazole
CID 25170869
1-[(3S)-3-(4-chlorophenyl)heptyl]-1,2,4-triazole
CID 25170870
1-[2-(2,4-Dichlorophenyl)ethyl]-1,2,4-triazole
CID 369626
2-(2,4-dichlorophenyl)-N,N-bis(prop-2-enyl)-3-(1,2,4-triazol-1-yl)propan-1-amine
CID 23634977
1-[(3S)-3-(4-chlorophenyl)pentyl]-1,2,4-triazole
CID 25170872
2-(4-Chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-3-trimethylsilylpropanenitrile
CID 10892521
2-(2-Chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-3-trimethylsilylpropanenitrile
CID 11023590
2-(4-Fluorophenyl)-2-(1,2,4-triazol-1-ylmethyl)-3-trimethylsilylpropanenitrile
CID 11044864

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile?
The IUPAC name of 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile (CID 6336) is 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile?
The canonical SMILES for 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile is CCCCC(C#N)(Cn1cncn1)c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile?
The InChIKey is HZJKXKUJVSEEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN4/c1-2-3-8-15(9-17,10-20-12-18-11-19-20)13-4-6-14(16)7-5-13/h4-7,11-12H,2-3,8,10H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile?
2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile has a molecular weight of 288.78 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-2-(1,2,4-triazol-1-ylmethyl)hexanenitrile is sourced from PubChem (CID 6336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).