1-[4-[2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenyl]-1,2,4-triazole

C28H31N5 — CID 71613719

IUPAC1-[4-[2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenyl]-1,2,4-triazole
SMILESCC1=C(/C=C/C2=NN(c3ccccc3)C(c3ccc(-n4cncn4)cc3)C2)C(C)(C)CCC1
InChIInChI=1S/C28H31N5/c1-21-8-7-17-28(2,3)26(21)16-13-23-18-27(33(31-23)25-9-5-4-6-10-25)22-11-14-24(15-12-22)32-20-29-19-30-32/h4-6,9-16,19-20,27H,7-8,17-18H2,1-3H3/b16-13+
InChIKeyMMOGHHVIASNPBP-DTQAZKPQSA-N
MW437.59 g/mol
LogP6.66
Rot. Bonds5

About 1-[4-[2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenyl]-1,2,4-triazole

1-[4-[2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenyl]-1,2,4-triazole (PubChem CID 71613719) has the molecular formula C28H31N5 and a molecular weight of 437.59 g/mol. Its IUPAC name is 1-[4-[2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenyl]-1,2,4-triazole.

Molecular Properties

Compound Name1-[4-[2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenyl]-1,2,4-triazole
PubChem CID71613719
Molecular FormulaC28H31N5
Molecular Weight437.59 g/mol
Exact Mass437.26
IUPAC Name1-[4-[2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenyl]-1,2,4-triazole
SMILESCC1=C(/C=C/C2=NN(c3ccccc3)C(c3ccc(-n4cncn4)cc3)C2)C(C)(C)CCC1
InChIInChI=1S/C28H31N5/c1-21-8-7-17-28(2,3)26(21)16-13-23-18-27(33(31-23)25-9-5-4-6-10-25)22-11-14-24(15-12-22)32-20-29-19-30-32/h4-6,9-16,19-20,27H,7-8,17-18H2,1-3H3/b16-13+
InChIKeyMMOGHHVIASNPBP-DTQAZKPQSA-N
XLogP6.66
TPSA46.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.59
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenyl]-1,2,4-triazole?
The IUPAC name of 1-[4-[2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenyl]-1,2,4-triazole (CID 71613719) is 1-[4-[2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenyl]-1,2,4-triazole.
What is the SMILES notation for 1-[4-[2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenyl]-1,2,4-triazole?
The canonical SMILES for 1-[4-[2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenyl]-1,2,4-triazole is CC1=C(/C=C/C2=NN(c3ccccc3)C(c3ccc(-n4cncn4)cc3)C2)C(C)(C)CCC1.
What is the InChIKey of 1-[4-[2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenyl]-1,2,4-triazole?
The InChIKey is MMOGHHVIASNPBP-DTQAZKPQSA-N. The full InChI is InChI=1S/C28H31N5/c1-21-8-7-17-28(2,3)26(21)16-13-23-18-27(33(31-23)25-9-5-4-6-10-25)22-11-14-24(15-12-22)32-20-29-19-30-32/h4-6,9-16,19-20,27H,7-8,17-18H2,1-3H3/b16-13+.
What are the key properties of 1-[4-[2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenyl]-1,2,4-triazole?
1-[4-[2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenyl]-1,2,4-triazole has a molecular weight of 437.59 g/mol, XLogP of 6.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-phenyl-5-[(E)-2-(2,6,6-trimethylcyclohexen-1-yl)ethenyl]-3,4-dihydropyrazol-3-yl]phenyl]-1,2,4-triazole is sourced from PubChem (CID 71613719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).