(3aR,4S)-3,3a-dimethyl-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4-carbonitrile

C14H16N4 — CID 11064520

IUPAC(3aR,4S)-3,3a-dimethyl-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4-carbonitrile
SMILESCC1=NN(c2ccccc2)N2CC[C@H](C#N)[C@]12C
InChIInChI=1S/C14H16N4/c1-11-14(2)12(10-15)8-9-17(14)18(16-11)13-6-4-3-5-7-13/h3-7,12H,8-9H2,1-2H3/t12-,14+/m1/s1
InChIKeyZIJKYZFPYBMTIH-OCCSQVGLSA-N
MW240.31 g/mol
LogP2.40
Rot. Bonds1

About (3aR,4S)-3,3a-dimethyl-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4-carbonitrile

(3aR,4S)-3,3a-dimethyl-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4-carbonitrile (PubChem CID 11064520) has the molecular formula C14H16N4 and a molecular weight of 240.31 g/mol. Its IUPAC name is (3aR,4S)-3,3a-dimethyl-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4-carbonitrile.

Molecular Properties

Compound Name(3aR,4S)-3,3a-dimethyl-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4-carbonitrile
PubChem CID11064520
Molecular FormulaC14H16N4
Molecular Weight240.31 g/mol
Exact Mass240.14
IUPAC Name(3aR,4S)-3,3a-dimethyl-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4-carbonitrile
SMILESCC1=NN(c2ccccc2)N2CC[C@H](C#N)[C@]12C
InChIInChI=1S/C14H16N4/c1-11-14(2)12(10-15)8-9-17(14)18(16-11)13-6-4-3-5-7-13/h3-7,12H,8-9H2,1-2H3/t12-,14+/m1/s1
InChIKeyZIJKYZFPYBMTIH-OCCSQVGLSA-N
XLogP2.40
TPSA42.63 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.31
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aR,4S)-3,3a-dimethyl-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4-carbonitrile?
The IUPAC name of (3aR,4S)-3,3a-dimethyl-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4-carbonitrile (CID 11064520) is (3aR,4S)-3,3a-dimethyl-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4-carbonitrile.
What is the SMILES notation for (3aR,4S)-3,3a-dimethyl-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4-carbonitrile?
The canonical SMILES for (3aR,4S)-3,3a-dimethyl-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4-carbonitrile is CC1=NN(c2ccccc2)N2CC[C@H](C#N)[C@]12C.
What is the InChIKey of (3aR,4S)-3,3a-dimethyl-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4-carbonitrile?
The InChIKey is ZIJKYZFPYBMTIH-OCCSQVGLSA-N. The full InChI is InChI=1S/C14H16N4/c1-11-14(2)12(10-15)8-9-17(14)18(16-11)13-6-4-3-5-7-13/h3-7,12H,8-9H2,1-2H3/t12-,14+/m1/s1.
What are the key properties of (3aR,4S)-3,3a-dimethyl-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4-carbonitrile?
(3aR,4S)-3,3a-dimethyl-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4-carbonitrile has a molecular weight of 240.31 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S)-3,3a-dimethyl-1-phenyl-5,6-dihydro-4H-pyrrolo[1,2-c]triazole-4-carbonitrile is sourced from PubChem (CID 11064520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).