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

C20H26ClN3O2 — CID 91737266

IUPAC[(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(/C(=C\c1ccc(Cl)cc1)n1cncn1)C(C)(C)C
InChIInChI=1S/C20H26ClN3O2/c1-6-14(2)19(25)26-18(20(3,4)5)17(24-13-22-12-23-24)11-15-7-9-16(21)10-8-15/h7-14,18H,6H2,1-5H3/b17-11+
InChIKeyJIPMGZZELAHFCN-GZTJUZNOSA-N
MW375.90 g/mol
LogP4.93
Rot. Bonds6

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

[(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] 2-methylbutanoate (PubChem CID 91737266) has the molecular formula C20H26ClN3O2 and a molecular weight of 375.90 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-methylbutanoate.

Molecular Properties

Compound Name[(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] 2-methylbutanoate
PubChem CID91737266
Molecular FormulaC20H26ClN3O2
Molecular Weight375.90 g/mol
Exact Mass375.17
IUPAC Name[(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] 2-methylbutanoate
SMILESCCC(C)C(=O)OC(/C(=C\c1ccc(Cl)cc1)n1cncn1)C(C)(C)C
InChIInChI=1S/C20H26ClN3O2/c1-6-14(2)19(25)26-18(20(3,4)5)17(24-13-22-12-23-24)11-15-7-9-16(21)10-8-15/h7-14,18H,6H2,1-5H3/b17-11+
InChIKeyJIPMGZZELAHFCN-GZTJUZNOSA-N
XLogP4.93
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.90
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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-methylbutanoate?
The IUPAC name of [(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] 2-methylbutanoate (CID 91737266) is [(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] 2-methylbutanoate.
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-methylbutanoate?
The canonical SMILES for [(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] 2-methylbutanoate is CCC(C)C(=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-methylbutanoate?
The InChIKey is JIPMGZZELAHFCN-GZTJUZNOSA-N. The full InChI is InChI=1S/C20H26ClN3O2/c1-6-14(2)19(25)26-18(20(3,4)5)17(24-13-22-12-23-24)11-15-7-9-16(21)10-8-15/h7-14,18H,6H2,1-5H3/b17-11+.
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-methylbutanoate?
[(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] 2-methylbutanoate has a molecular weight of 375.90 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 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-methylbutanoate is sourced from PubChem (CID 91737266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).