2-chloroethyl [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] carbonate

C16H15ClF2N6O3 — CID 11441326

IUPAC2-chloroethyl [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] carbonate
SMILESO=C(OCCCl)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C16H15ClF2N6O3/c17-3-4-27-15(26)28-16(6-24-10-20-8-22-24,7-25-11-21-9-23-25)13-2-1-12(18)5-14(13)19/h1-2,5,8-11H,3-4,6-7H2
InChIKeyKBOVJDQVQGUYCJ-UHFFFAOYSA-N
MW412.78 g/mol
LogP2.14
Rot. Bonds8

About 2-chloroethyl [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] carbonate

2-chloroethyl [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] carbonate (PubChem CID 11441326) has the molecular formula C16H15ClF2N6O3 and a molecular weight of 412.78 g/mol. Its IUPAC name is 2-chloroethyl [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] carbonate.

Molecular Properties

Compound Name2-chloroethyl [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] carbonate
PubChem CID11441326
Molecular FormulaC16H15ClF2N6O3
Molecular Weight412.78 g/mol
Exact Mass412.09
IUPAC Name2-chloroethyl [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] carbonate
SMILESO=C(OCCCl)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F
InChIInChI=1S/C16H15ClF2N6O3/c17-3-4-27-15(26)28-16(6-24-10-20-8-22-24,7-25-11-21-9-23-25)13-2-1-12(18)5-14(13)19/h1-2,5,8-11H,3-4,6-7H2
InChIKeyKBOVJDQVQGUYCJ-UHFFFAOYSA-N
XLogP2.14
TPSA96.95 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.78
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloroethyl [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] carbonate?
The IUPAC name of 2-chloroethyl [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] carbonate (CID 11441326) is 2-chloroethyl [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] carbonate.
What is the SMILES notation for 2-chloroethyl [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] carbonate?
The canonical SMILES for 2-chloroethyl [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] carbonate is O=C(OCCCl)OC(Cn1cncn1)(Cn1cncn1)c1ccc(F)cc1F.
What is the InChIKey of 2-chloroethyl [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] carbonate?
The InChIKey is KBOVJDQVQGUYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF2N6O3/c17-3-4-27-15(26)28-16(6-24-10-20-8-22-24,7-25-11-21-9-23-25)13-2-1-12(18)5-14(13)19/h1-2,5,8-11H,3-4,6-7H2.
What are the key properties of 2-chloroethyl [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] carbonate?
2-chloroethyl [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] carbonate has a molecular weight of 412.78 g/mol, XLogP of 2.14, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroethyl [2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl] carbonate is sourced from PubChem (CID 11441326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).