3-(3-chloro-1-methylpyrazol-4-yl)-4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole

C18H17ClF3N5O — CID 44599135

IUPAC3-(3-chloro-1-methylpyrazol-4-yl)-4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCn1cc(-c2nnc(C(C)(C)Oc3c(F)cc(F)cc3F)n2C2CC2)c(Cl)n1
InChIInChI=1S/C18H17ClF3N5O/c1-18(2,28-14-12(21)6-9(20)7-13(14)22)17-24-23-16(27(17)10-4-5-10)11-8-26(3)25-15(11)19/h6-8,10H,4-5H2,1-3H3
InChIKeyUZDYEDZVLLRUCX-UHFFFAOYSA-N
MW411.82 g/mol
LogP4.40
Rot. Bonds5

About 3-(3-chloro-1-methylpyrazol-4-yl)-4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole

3-(3-chloro-1-methylpyrazol-4-yl)-4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (PubChem CID 44599135) has the molecular formula C18H17ClF3N5O and a molecular weight of 411.82 g/mol. Its IUPAC name is 3-(3-chloro-1-methylpyrazol-4-yl)-4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.

Molecular Properties

Compound Name3-(3-chloro-1-methylpyrazol-4-yl)-4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
PubChem CID44599135
Molecular FormulaC18H17ClF3N5O
Molecular Weight411.82 g/mol
Exact Mass411.11
IUPAC Name3-(3-chloro-1-methylpyrazol-4-yl)-4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole
SMILESCn1cc(-c2nnc(C(C)(C)Oc3c(F)cc(F)cc3F)n2C2CC2)c(Cl)n1
InChIInChI=1S/C18H17ClF3N5O/c1-18(2,28-14-12(21)6-9(20)7-13(14)22)17-24-23-16(27(17)10-4-5-10)11-8-26(3)25-15(11)19/h6-8,10H,4-5H2,1-3H3
InChIKeyUZDYEDZVLLRUCX-UHFFFAOYSA-N
XLogP4.40
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.82
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-1-methylpyrazol-4-yl)-4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The IUPAC name of 3-(3-chloro-1-methylpyrazol-4-yl)-4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole (CID 44599135) is 3-(3-chloro-1-methylpyrazol-4-yl)-4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole.
What is the SMILES notation for 3-(3-chloro-1-methylpyrazol-4-yl)-4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The canonical SMILES for 3-(3-chloro-1-methylpyrazol-4-yl)-4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is Cn1cc(-c2nnc(C(C)(C)Oc3c(F)cc(F)cc3F)n2C2CC2)c(Cl)n1.
What is the InChIKey of 3-(3-chloro-1-methylpyrazol-4-yl)-4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
The InChIKey is UZDYEDZVLLRUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClF3N5O/c1-18(2,28-14-12(21)6-9(20)7-13(14)22)17-24-23-16(27(17)10-4-5-10)11-8-26(3)25-15(11)19/h6-8,10H,4-5H2,1-3H3.
What are the key properties of 3-(3-chloro-1-methylpyrazol-4-yl)-4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole?
3-(3-chloro-1-methylpyrazol-4-yl)-4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole has a molecular weight of 411.82 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-1-methylpyrazol-4-yl)-4-cyclopropyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazole is sourced from PubChem (CID 44599135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).