1-[2-amino-1-(3-chlorophenyl)propyl]-1,2,4-triazole-3-carbonitrile

C12H12ClN5 — CID 62952201

IUPAC1-[2-amino-1-(3-chlorophenyl)propyl]-1,2,4-triazole-3-carbonitrile
SMILESCC(N)C(c1cccc(Cl)c1)n1cnc(C#N)n1
InChIInChI=1S/C12H12ClN5/c1-8(15)12(9-3-2-4-10(13)5-9)18-7-16-11(6-14)17-18/h2-5,7-8,12H,15H2,1H3
InChIKeyWFLRKIWLTDNUEB-UHFFFAOYSA-N
MW261.72 g/mol
LogP1.74
Rot. Bonds3

About 1-[2-amino-1-(3-chlorophenyl)propyl]-1,2,4-triazole-3-carbonitrile

1-[2-amino-1-(3-chlorophenyl)propyl]-1,2,4-triazole-3-carbonitrile (PubChem CID 62952201) has the molecular formula C12H12ClN5 and a molecular weight of 261.72 g/mol. Its IUPAC name is 1-[2-amino-1-(3-chlorophenyl)propyl]-1,2,4-triazole-3-carbonitrile.

Molecular Properties

Compound Name1-[2-amino-1-(3-chlorophenyl)propyl]-1,2,4-triazole-3-carbonitrile
PubChem CID62952201
Molecular FormulaC12H12ClN5
Molecular Weight261.72 g/mol
Exact Mass261.08
IUPAC Name1-[2-amino-1-(3-chlorophenyl)propyl]-1,2,4-triazole-3-carbonitrile
SMILESCC(N)C(c1cccc(Cl)c1)n1cnc(C#N)n1
InChIInChI=1S/C12H12ClN5/c1-8(15)12(9-3-2-4-10(13)5-9)18-7-16-11(6-14)17-18/h2-5,7-8,12H,15H2,1H3
InChIKeyWFLRKIWLTDNUEB-UHFFFAOYSA-N
XLogP1.74
TPSA80.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.72
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[2-amino-1-(4-fluorophenyl)propyl]-1,2,4-triazole-3-carbonitrile
CID 55157545
(1R,2S)-2-amino-1-(3-chlorophenyl)propan-1-ol
CID 28743759
(1S,2S)-2-amino-1-(3-chlorophenyl)propan-1-ol
CID 28743755
1-(3-chlorophenyl)-1-(2-propan-2-ylimidazol-1-yl)propan-2-amine
CID 55019605
1-(4-bromo-3,5-dimethylpyrazol-1-yl)-1-(3-chlorophenyl)propan-2-amine
CID 55038610
1-(3-chlorophenyl)-1-(4-methylpiperazin-1-yl)propan-2-amine
CID 55019304
1-(3-chlorophenyl)-1-(1,2,4-triazol-1-yl)butan-2-amine
CID 55019460
4-(3-chlorophenyl)pentanenitrile
CID 83924586
2-(3-chlorophenyl)-3-trimethylsilylpropanenitrile
CID 11031921
ethyl 1-[2-amino-1-(3-chlorophenyl)propyl]pyrazole-4-carboxylate
CID 81494607
1-(3-chlorophenyl)-1-(1-oxo-1,4-thiazinan-4-yl)propan-2-amine
CID 55019457
3-[[2-amino-1-(3-chlorophenyl)propyl]-methylamino]butanenitrile
CID 55174518

Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-1-(3-chlorophenyl)propyl]-1,2,4-triazole-3-carbonitrile?
The IUPAC name of 1-[2-amino-1-(3-chlorophenyl)propyl]-1,2,4-triazole-3-carbonitrile (CID 62952201) is 1-[2-amino-1-(3-chlorophenyl)propyl]-1,2,4-triazole-3-carbonitrile.
What is the SMILES notation for 1-[2-amino-1-(3-chlorophenyl)propyl]-1,2,4-triazole-3-carbonitrile?
The canonical SMILES for 1-[2-amino-1-(3-chlorophenyl)propyl]-1,2,4-triazole-3-carbonitrile is CC(N)C(c1cccc(Cl)c1)n1cnc(C#N)n1.
What is the InChIKey of 1-[2-amino-1-(3-chlorophenyl)propyl]-1,2,4-triazole-3-carbonitrile?
The InChIKey is WFLRKIWLTDNUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN5/c1-8(15)12(9-3-2-4-10(13)5-9)18-7-16-11(6-14)17-18/h2-5,7-8,12H,15H2,1H3.
What are the key properties of 1-[2-amino-1-(3-chlorophenyl)propyl]-1,2,4-triazole-3-carbonitrile?
1-[2-amino-1-(3-chlorophenyl)propyl]-1,2,4-triazole-3-carbonitrile has a molecular weight of 261.72 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-1-(3-chlorophenyl)propyl]-1,2,4-triazole-3-carbonitrile is sourced from PubChem (CID 62952201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).