[(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] 2-methylpropyl carbonate

C20H26ClN3O3 — CID 91743059

IUPAC[(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] 2-methylpropyl carbonate
SMILESCC(C)COC(=O)OC(/C(=C\c1ccc(Cl)cc1)n1cncn1)C(C)(C)C
InChIInChI=1S/C20H26ClN3O3/c1-14(2)11-26-19(25)27-18(20(3,4)5)17(24-13-22-12-23-24)10-15-6-8-16(21)9-7-15/h6-10,12-14,18H,11H2,1-5H3/b17-10+
InChIKeyBRJKYMGJNQHTLM-LICLKQGHSA-N
MW391.90 g/mol
LogP5.15
Rot. Bonds6

About [(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] 2-methylpropyl carbonate

[(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] 2-methylpropyl carbonate (PubChem CID 91743059) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is [(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] 2-methylpropyl carbonate.

Molecular Properties

Compound Name[(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] 2-methylpropyl carbonate
PubChem CID91743059
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Name[(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] 2-methylpropyl carbonate
SMILESCC(C)COC(=O)OC(/C(=C\c1ccc(Cl)cc1)n1cncn1)C(C)(C)C
InChIInChI=1S/C20H26ClN3O3/c1-14(2)11-26-19(25)27-18(20(3,4)5)17(24-13-22-12-23-24)10-15-6-8-16(21)9-7-15/h6-10,12-14,18H,11H2,1-5H3/b17-10+
InChIKeyBRJKYMGJNQHTLM-LICLKQGHSA-N
XLogP5.15
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.90
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] 2-methylpropyl carbonate?
The IUPAC name of [(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] 2-methylpropyl carbonate (CID 91743059) is [(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] 2-methylpropyl carbonate.
What is the SMILES notation for [(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] 2-methylpropyl carbonate?
The canonical SMILES for [(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] 2-methylpropyl carbonate is CC(C)COC(=O)OC(/C(=C\c1ccc(Cl)cc1)n1cncn1)C(C)(C)C.
What is the InChIKey of [(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] 2-methylpropyl carbonate?
The InChIKey is BRJKYMGJNQHTLM-LICLKQGHSA-N. The full InChI is InChI=1S/C20H26ClN3O3/c1-14(2)11-26-19(25)27-18(20(3,4)5)17(24-13-22-12-23-24)10-15-6-8-16(21)9-7-15/h6-10,12-14,18H,11H2,1-5H3/b17-10+.
What are the key properties of [(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] 2-methylpropyl carbonate?
[(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] 2-methylpropyl carbonate has a molecular weight of 391.90 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] 2-methylpropyl carbonate is sourced from PubChem (CID 91743059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).