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

C19H24ClN3O3 — CID 91742483

IUPAC[(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] propyl carbonate
SMILESCCCOC(=O)OC(/C(=C\c1ccc(Cl)cc1)n1cncn1)C(C)(C)C
InChIInChI=1S/C19H24ClN3O3/c1-5-10-25-18(24)26-17(19(2,3)4)16(23-13-21-12-22-23)11-14-6-8-15(20)9-7-14/h6-9,11-13,17H,5,10H2,1-4H3/b16-11+
InChIKeyDNABSAXQTYUBIW-LFIBNONCSA-N
MW377.87 g/mol
LogP4.91
Rot. Bonds6

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

[(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] propyl carbonate (PubChem CID 91742483) has the molecular formula C19H24ClN3O3 and a molecular weight of 377.87 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] propyl carbonate.

Molecular Properties

Compound Name[(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] propyl carbonate
PubChem CID91742483
Molecular FormulaC19H24ClN3O3
Molecular Weight377.87 g/mol
Exact Mass377.15
IUPAC Name[(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] propyl carbonate
SMILESCCCOC(=O)OC(/C(=C\c1ccc(Cl)cc1)n1cncn1)C(C)(C)C
InChIInChI=1S/C19H24ClN3O3/c1-5-10-25-18(24)26-17(19(2,3)4)16(23-13-21-12-22-23)11-14-6-8-15(20)9-7-14/h6-9,11-13,17H,5,10H2,1-4H3/b16-11+
InChIKeyDNABSAXQTYUBIW-LFIBNONCSA-N
XLogP4.91
TPSA66.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.87
LogP ≤ 54.91
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] propyl carbonate?
The IUPAC name of [(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] propyl carbonate (CID 91742483) is [(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] propyl 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] propyl carbonate?
The canonical SMILES for [(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] propyl carbonate is CCCOC(=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] propyl carbonate?
The InChIKey is DNABSAXQTYUBIW-LFIBNONCSA-N. The full InChI is InChI=1S/C19H24ClN3O3/c1-5-10-25-18(24)26-17(19(2,3)4)16(23-13-21-12-22-23)11-14-6-8-15(20)9-7-14/h6-9,11-13,17H,5,10H2,1-4H3/b16-11+.
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] propyl carbonate?
[(E)-1-(4-chlorophenyl)-4,4-dimethyl-2-(1,2,4-triazol-1-yl)pent-1-en-3-yl] propyl carbonate has a molecular weight of 377.87 g/mol, XLogP of 4.91, 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] propyl carbonate is sourced from PubChem (CID 91742483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).