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

C16H15Cl2F2N5O — CID 58243901

IUPAC3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-chloro-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole
SMILESCn1cc(-c2nnc(C(C)(C)Oc3c(F)cc(Cl)cc3F)n2C)c(Cl)n1
InChIInChI=1S/C16H15Cl2F2N5O/c1-16(2,26-12-10(19)5-8(17)6-11(12)20)15-22-21-14(25(15)4)9-7-24(3)23-13(9)18/h5-7H,1-4H3
InChIKeyMLDBUEJRXIFTMP-UHFFFAOYSA-N
MW402.23 g/mol
LogP4.11
Rot. Bonds4

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

3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-chloro-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole (PubChem CID 58243901) has the molecular formula C16H15Cl2F2N5O and a molecular weight of 402.23 g/mol. Its IUPAC name is 3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-chloro-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole.

Molecular Properties

Compound Name3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-chloro-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole
PubChem CID58243901
Molecular FormulaC16H15Cl2F2N5O
Molecular Weight402.23 g/mol
Exact Mass401.06
IUPAC Name3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-chloro-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole
SMILESCn1cc(-c2nnc(C(C)(C)Oc3c(F)cc(Cl)cc3F)n2C)c(Cl)n1
InChIInChI=1S/C16H15Cl2F2N5O/c1-16(2,26-12-10(19)5-8(17)6-11(12)20)15-22-21-14(25(15)4)9-7-24(3)23-13(9)18/h5-7H,1-4H3
InChIKeyMLDBUEJRXIFTMP-UHFFFAOYSA-N
XLogP4.11
TPSA57.76 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-chloro-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole?
The IUPAC name of 3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-chloro-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole (CID 58243901) is 3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-chloro-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole.
What is the SMILES notation for 3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-chloro-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole?
The canonical SMILES for 3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-chloro-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole is Cn1cc(-c2nnc(C(C)(C)Oc3c(F)cc(Cl)cc3F)n2C)c(Cl)n1.
What is the InChIKey of 3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-chloro-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole?
The InChIKey is MLDBUEJRXIFTMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2F2N5O/c1-16(2,26-12-10(19)5-8(17)6-11(12)20)15-22-21-14(25(15)4)9-7-24(3)23-13(9)18/h5-7H,1-4H3.
What are the key properties of 3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-chloro-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole?
3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-chloro-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole has a molecular weight of 402.23 g/mol, XLogP of 4.11, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-chloro-2,6-difluorophenoxy)propan-2-yl]-5-(3-chloro-1-methylpyrazol-4-yl)-4-methyl-1,2,4-triazole is sourced from PubChem (CID 58243901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).