5-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyrimidine

C16H13ClF3N5O — CID 58243852

IUPAC5-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyrimidine
SMILESCn1c(-c2ncncc2Cl)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C16H13ClF3N5O/c1-16(2,26-13-10(19)4-8(18)5-11(13)20)15-24-23-14(25(15)3)12-9(17)6-21-7-22-12/h4-7H,1-3H3
InChIKeyPBOIQCFTYFNQHM-UHFFFAOYSA-N
MW383.76 g/mol
LogP3.66
Rot. Bonds4

About 5-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyrimidine

5-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyrimidine (PubChem CID 58243852) has the molecular formula C16H13ClF3N5O and a molecular weight of 383.76 g/mol. Its IUPAC name is 5-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyrimidine.

Molecular Properties

Compound Name5-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyrimidine
PubChem CID58243852
Molecular FormulaC16H13ClF3N5O
Molecular Weight383.76 g/mol
Exact Mass383.08
IUPAC Name5-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyrimidine
SMILESCn1c(-c2ncncc2Cl)nnc1C(C)(C)Oc1c(F)cc(F)cc1F
InChIInChI=1S/C16H13ClF3N5O/c1-16(2,26-13-10(19)4-8(18)5-11(13)20)15-24-23-14(25(15)3)12-9(17)6-21-7-22-12/h4-7H,1-3H3
InChIKeyPBOIQCFTYFNQHM-UHFFFAOYSA-N
XLogP3.66
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.76
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyrimidine?
The IUPAC name of 5-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyrimidine (CID 58243852) is 5-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyrimidine.
What is the SMILES notation for 5-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyrimidine?
The canonical SMILES for 5-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyrimidine is Cn1c(-c2ncncc2Cl)nnc1C(C)(C)Oc1c(F)cc(F)cc1F.
What is the InChIKey of 5-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyrimidine?
The InChIKey is PBOIQCFTYFNQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClF3N5O/c1-16(2,26-13-10(19)4-8(18)5-11(13)20)15-24-23-14(25(15)3)12-9(17)6-21-7-22-12/h4-7H,1-3H3.
What are the key properties of 5-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyrimidine?
5-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyrimidine has a molecular weight of 383.76 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-methyl-5-[2-(2,4,6-trifluorophenoxy)propan-2-yl]-1,2,4-triazol-3-yl]pyrimidine is sourced from PubChem (CID 58243852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).