3-chloro-5-propan-2-yl-4-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole

C11H8ClF4N3 — CID 107646085

IUPAC3-chloro-5-propan-2-yl-4-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1-c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C11H8ClF4N3/c1-4(2)10-17-18-11(12)19(10)9-7(15)5(13)3-6(14)8(9)16/h3-4H,1-2H3
InChIKeyDHDNXJVNBFYJDW-UHFFFAOYSA-N
MW293.65 g/mol
LogP3.60
Rot. Bonds2

About 3-chloro-5-propan-2-yl-4-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole

3-chloro-5-propan-2-yl-4-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole (PubChem CID 107646085) has the molecular formula C11H8ClF4N3 and a molecular weight of 293.65 g/mol. Its IUPAC name is 3-chloro-5-propan-2-yl-4-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-5-propan-2-yl-4-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole
PubChem CID107646085
Molecular FormulaC11H8ClF4N3
Molecular Weight293.65 g/mol
Exact Mass293.03
IUPAC Name3-chloro-5-propan-2-yl-4-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole
SMILESCC(C)c1nnc(Cl)n1-c1c(F)c(F)cc(F)c1F
InChIInChI=1S/C11H8ClF4N3/c1-4(2)10-17-18-11(12)19(10)9-7(15)5(13)3-6(14)8(9)16/h3-4H,1-2H3
InChIKeyDHDNXJVNBFYJDW-UHFFFAOYSA-N
XLogP3.60
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.65
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-propan-2-yl-4-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole?
The IUPAC name of 3-chloro-5-propan-2-yl-4-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole (CID 107646085) is 3-chloro-5-propan-2-yl-4-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole.
What is the SMILES notation for 3-chloro-5-propan-2-yl-4-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole?
The canonical SMILES for 3-chloro-5-propan-2-yl-4-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole is CC(C)c1nnc(Cl)n1-c1c(F)c(F)cc(F)c1F.
What is the InChIKey of 3-chloro-5-propan-2-yl-4-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole?
The InChIKey is DHDNXJVNBFYJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8ClF4N3/c1-4(2)10-17-18-11(12)19(10)9-7(15)5(13)3-6(14)8(9)16/h3-4H,1-2H3.
What are the key properties of 3-chloro-5-propan-2-yl-4-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole?
3-chloro-5-propan-2-yl-4-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole has a molecular weight of 293.65 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-propan-2-yl-4-(2,3,5,6-tetrafluorophenyl)-1,2,4-triazole is sourced from PubChem (CID 107646085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).