(3S,4S)-3-methyl-4-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile

C20H19N5 — CID 130468655

IUPAC(3S,4S)-3-methyl-4-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile
SMILESC[C@@H]1CN(C#N)C[C@H]1c1nc(-c2cccc(-c3ccccc3)c2)n[nH]1
InChIInChI=1S/C20H19N5/c1-14-11-25(13-21)12-18(14)20-22-19(23-24-20)17-9-5-8-16(10-17)15-6-3-2-4-7-15/h2-10,14,18H,11-12H2,1H3,(H,22,23,24)/t14-,18-/m1/s1
InChIKeyQKAGGRQPMQPZML-RDTXWAMCSA-N
MW329.41 g/mol
LogP3.66
Rot. Bonds3

About (3S,4S)-3-methyl-4-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile

(3S,4S)-3-methyl-4-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile (PubChem CID 130468655) has the molecular formula C20H19N5 and a molecular weight of 329.41 g/mol. Its IUPAC name is (3S,4S)-3-methyl-4-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(3S,4S)-3-methyl-4-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile
PubChem CID130468655
Molecular FormulaC20H19N5
Molecular Weight329.41 g/mol
Exact Mass329.16
IUPAC Name(3S,4S)-3-methyl-4-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile
SMILESC[C@@H]1CN(C#N)C[C@H]1c1nc(-c2cccc(-c3ccccc3)c2)n[nH]1
InChIInChI=1S/C20H19N5/c1-14-11-25(13-21)12-18(14)20-22-19(23-24-20)17-9-5-8-16(10-17)15-6-3-2-4-7-15/h2-10,14,18H,11-12H2,1H3,(H,22,23,24)/t14-,18-/m1/s1
InChIKeyQKAGGRQPMQPZML-RDTXWAMCSA-N
XLogP3.66
TPSA68.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.41
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-methyl-4-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of (3S,4S)-3-methyl-4-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile (CID 130468655) is (3S,4S)-3-methyl-4-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for (3S,4S)-3-methyl-4-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for (3S,4S)-3-methyl-4-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile is C[C@@H]1CN(C#N)C[C@H]1c1nc(-c2cccc(-c3ccccc3)c2)n[nH]1.
What is the InChIKey of (3S,4S)-3-methyl-4-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile?
The InChIKey is QKAGGRQPMQPZML-RDTXWAMCSA-N. The full InChI is InChI=1S/C20H19N5/c1-14-11-25(13-21)12-18(14)20-22-19(23-24-20)17-9-5-8-16(10-17)15-6-3-2-4-7-15/h2-10,14,18H,11-12H2,1H3,(H,22,23,24)/t14-,18-/m1/s1.
What are the key properties of (3S,4S)-3-methyl-4-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile?
(3S,4S)-3-methyl-4-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile has a molecular weight of 329.41 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-methyl-4-[3-(3-phenylphenyl)-1H-1,2,4-triazol-5-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 130468655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).