4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]benzonitrile

C18H17N5 — CID 118879324

IUPAC4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2n[nH]c([C@H](N)CCc3ccccc3)n2)cc1
InChIInChI=1S/C18H17N5/c19-12-14-6-9-15(10-7-14)17-21-18(23-22-17)16(20)11-8-13-4-2-1-3-5-13/h1-7,9-10,16H,8,11,20H2,(H,21,22,23)/t16-/m1/s1
InChIKeyGYZUNPGUJVLYHV-MRXNPFEDSA-N
MW303.37 g/mol
LogP2.98
Rot. Bonds5

About 4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]benzonitrile

4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]benzonitrile (PubChem CID 118879324) has the molecular formula C18H17N5 and a molecular weight of 303.37 g/mol. Its IUPAC name is 4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]benzonitrile
PubChem CID118879324
Molecular FormulaC18H17N5
Molecular Weight303.37 g/mol
Exact Mass303.15
IUPAC Name4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]benzonitrile
SMILESN#Cc1ccc(-c2n[nH]c([C@H](N)CCc3ccccc3)n2)cc1
InChIInChI=1S/C18H17N5/c19-12-14-6-9-15(10-7-14)17-21-18(23-22-17)16(20)11-8-13-4-2-1-3-5-13/h1-7,9-10,16H,8,11,20H2,(H,21,22,23)/t16-/m1/s1
InChIKeyGYZUNPGUJVLYHV-MRXNPFEDSA-N
XLogP2.98
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]-2-chlorobenzonitrile
CID 118879278
4-(3-phenyl-1H-1,2,4-triazol-5-yl)benzonitrile
CID 61352383
(1R)-3-methyl-1-(3-phenyl-1H-1,2,4-triazol-5-yl)butan-1-amine
CID 104904387
4-[2-(2-phenylethyl)-1,3-thiazol-4-yl]benzonitrile
CID 61223904
4-[2-amino-2-(3-phenyl-1H-1,2,4-triazol-5-yl)ethyl]phenol
CID 61352789
4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82568521
3-[5-[(1R)-1-amino-2-phenylethyl]-1H-1,2,4-triazol-3-yl]phenol
CID 97288602
4-[4-[4-[4-[4-[4-[4-[4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzonitrile
CID 155476468
4-[4-(5-phenylpentyl)phenyl]benzonitrile
CID 101022686
4-(1-cyano-3-phenylpropyl)benzonitrile
CID 82137801
2-[5-[(1R)-1-amino-2-phenylethyl]-1H-1,2,4-triazol-3-yl]phenol
CID 136902728
(1R)-3-phenyl-1-[5-(4-phenylphenyl)-1H-imidazol-2-yl]propan-1-amine;hydrochloride
CID 159178971

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]benzonitrile?
The IUPAC name of 4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]benzonitrile (CID 118879324) is 4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]benzonitrile is N#Cc1ccc(-c2n[nH]c([C@H](N)CCc3ccccc3)n2)cc1.
What is the InChIKey of 4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]benzonitrile?
The InChIKey is GYZUNPGUJVLYHV-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H17N5/c19-12-14-6-9-15(10-7-14)17-21-18(23-22-17)16(20)11-8-13-4-2-1-3-5-13/h1-7,9-10,16H,8,11,20H2,(H,21,22,23)/t16-/m1/s1.
What are the key properties of 4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]benzonitrile?
4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]benzonitrile has a molecular weight of 303.37 g/mol, XLogP of 2.98, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]benzonitrile is sourced from PubChem (CID 118879324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).