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

C18H16ClN5 — CID 118879278

IUPAC4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]-2-chlorobenzonitrile
SMILESN#Cc1ccc(-c2n[nH]c([C@H](N)CCc3ccccc3)n2)cc1Cl
InChIInChI=1S/C18H16ClN5/c19-15-10-13(7-8-14(15)11-20)17-22-18(24-23-17)16(21)9-6-12-4-2-1-3-5-12/h1-5,7-8,10,16H,6,9,21H2,(H,22,23,24)/t16-/m1/s1
InChIKeyXUMYJBQEHPBVMU-MRXNPFEDSA-N
MW337.81 g/mol
LogP3.63
Rot. Bonds5

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

4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]-2-chlorobenzonitrile (PubChem CID 118879278) has the molecular formula C18H16ClN5 and a molecular weight of 337.81 g/mol. Its IUPAC name is 4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]-2-chlorobenzonitrile
PubChem CID118879278
Molecular FormulaC18H16ClN5
Molecular Weight337.81 g/mol
Exact Mass337.11
IUPAC Name4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]-2-chlorobenzonitrile
SMILESN#Cc1ccc(-c2n[nH]c([C@H](N)CCc3ccccc3)n2)cc1Cl
InChIInChI=1S/C18H16ClN5/c19-15-10-13(7-8-14(15)11-20)17-22-18(24-23-17)16(21)9-6-12-4-2-1-3-5-12/h1-5,7-8,10,16H,6,9,21H2,(H,22,23,24)/t16-/m1/s1
InChIKeyXUMYJBQEHPBVMU-MRXNPFEDSA-N
XLogP3.63
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]-2-chlorobenzonitrile?
The IUPAC name of 4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]-2-chlorobenzonitrile (CID 118879278) is 4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]-2-chlorobenzonitrile?
The canonical SMILES for 4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]-2-chlorobenzonitrile is N#Cc1ccc(-c2n[nH]c([C@H](N)CCc3ccccc3)n2)cc1Cl.
What is the InChIKey of 4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]-2-chlorobenzonitrile?
The InChIKey is XUMYJBQEHPBVMU-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H16ClN5/c19-15-10-13(7-8-14(15)11-20)17-22-18(24-23-17)16(21)9-6-12-4-2-1-3-5-12/h1-5,7-8,10,16H,6,9,21H2,(H,22,23,24)/t16-/m1/s1.
What are the key properties of 4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]-2-chlorobenzonitrile?
4-[5-[(1R)-1-amino-3-phenylpropyl]-1H-1,2,4-triazol-3-yl]-2-chlorobenzonitrile has a molecular weight of 337.81 g/mol, XLogP of 3.63, 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]-2-chlorobenzonitrile is sourced from PubChem (CID 118879278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).