3-[5-phenyl-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]imidazol-4-yl]benzonitrile

C20H16N6 — CID 95208800

IUPAC3-[5-phenyl-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]imidazol-4-yl]benzonitrile
SMILESC[C@@H](c1ncn[nH]1)n1cnc(-c2ccccc2)c1-c1cccc(C#N)c1
InChIInChI=1S/C20H16N6/c1-14(20-22-12-24-25-20)26-13-23-18(16-7-3-2-4-8-16)19(26)17-9-5-6-15(10-17)11-21/h2-10,12-14H,1H3,(H,22,24,25)/t14-/m0/s1
InChIKeyHAWIUKDCPPYBLN-AWEZNQCLSA-N
MW340.39 g/mol
LogP3.82
Rot. Bonds4

About 3-[5-phenyl-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]imidazol-4-yl]benzonitrile

3-[5-phenyl-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]imidazol-4-yl]benzonitrile (PubChem CID 95208800) has the molecular formula C20H16N6 and a molecular weight of 340.39 g/mol. Its IUPAC name is 3-[5-phenyl-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]imidazol-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[5-phenyl-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]imidazol-4-yl]benzonitrile
PubChem CID95208800
Molecular FormulaC20H16N6
Molecular Weight340.39 g/mol
Exact Mass340.14
IUPAC Name3-[5-phenyl-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]imidazol-4-yl]benzonitrile
SMILESC[C@@H](c1ncn[nH]1)n1cnc(-c2ccccc2)c1-c1cccc(C#N)c1
InChIInChI=1S/C20H16N6/c1-14(20-22-12-24-25-20)26-13-23-18(16-7-3-2-4-8-16)19(26)17-9-5-6-15(10-17)11-21/h2-10,12-14H,1H3,(H,22,24,25)/t14-/m0/s1
InChIKeyHAWIUKDCPPYBLN-AWEZNQCLSA-N
XLogP3.82
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-phenyl-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]imidazol-4-yl]benzonitrile?
The IUPAC name of 3-[5-phenyl-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]imidazol-4-yl]benzonitrile (CID 95208800) is 3-[5-phenyl-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]imidazol-4-yl]benzonitrile.
What is the SMILES notation for 3-[5-phenyl-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]imidazol-4-yl]benzonitrile?
The canonical SMILES for 3-[5-phenyl-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]imidazol-4-yl]benzonitrile is C[C@@H](c1ncn[nH]1)n1cnc(-c2ccccc2)c1-c1cccc(C#N)c1.
What is the InChIKey of 3-[5-phenyl-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]imidazol-4-yl]benzonitrile?
The InChIKey is HAWIUKDCPPYBLN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H16N6/c1-14(20-22-12-24-25-20)26-13-23-18(16-7-3-2-4-8-16)19(26)17-9-5-6-15(10-17)11-21/h2-10,12-14H,1H3,(H,22,24,25)/t14-/m0/s1.
What are the key properties of 3-[5-phenyl-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]imidazol-4-yl]benzonitrile?
3-[5-phenyl-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]imidazol-4-yl]benzonitrile has a molecular weight of 340.39 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-phenyl-3-[(1S)-1-(1H-1,2,4-triazol-5-yl)ethyl]imidazol-4-yl]benzonitrile is sourced from PubChem (CID 95208800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).