2-[3-chloro-6-(3-methyl-5-oxo-4-propyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-propyl-1,2,4-triazol-3-one

C18H21ClF3N7O2 — CID 134121409

IUPAC2-[3-chloro-6-(3-methyl-5-oxo-4-propyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-propyl-1,2,4-triazol-3-one
SMILESCCCn1c(C)nn(-c2nc(-n3nc(C)n(CCC)c3=O)c(C(F)(F)F)cc2Cl)c1=O
InChIInChI=1S/C18H21ClF3N7O2/c1-5-7-26-10(3)24-28(16(26)30)14-12(18(20,21)22)9-13(19)15(23-14)29-17(31)27(8-6-2)11(4)25-29/h9H,5-8H2,1-4H3
InChIKeyJMBZGNZVBGKUCK-UHFFFAOYSA-N
MW459.86 g/mol
LogP2.89
Rot. Bonds6

About 2-[3-chloro-6-(3-methyl-5-oxo-4-propyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-propyl-1,2,4-triazol-3-one

2-[3-chloro-6-(3-methyl-5-oxo-4-propyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-propyl-1,2,4-triazol-3-one (PubChem CID 134121409) has the molecular formula C18H21ClF3N7O2 and a molecular weight of 459.86 g/mol. Its IUPAC name is 2-[3-chloro-6-(3-methyl-5-oxo-4-propyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-propyl-1,2,4-triazol-3-one.

Molecular Properties

Compound Name2-[3-chloro-6-(3-methyl-5-oxo-4-propyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-propyl-1,2,4-triazol-3-one
PubChem CID134121409
Molecular FormulaC18H21ClF3N7O2
Molecular Weight459.86 g/mol
Exact Mass459.14
IUPAC Name2-[3-chloro-6-(3-methyl-5-oxo-4-propyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-propyl-1,2,4-triazol-3-one
SMILESCCCn1c(C)nn(-c2nc(-n3nc(C)n(CCC)c3=O)c(C(F)(F)F)cc2Cl)c1=O
InChIInChI=1S/C18H21ClF3N7O2/c1-5-7-26-10(3)24-28(16(26)30)14-12(18(20,21)22)9-13(19)15(23-14)29-17(31)27(8-6-2)11(4)25-29/h9H,5-8H2,1-4H3
InChIKeyJMBZGNZVBGKUCK-UHFFFAOYSA-N
XLogP2.89
TPSA92.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.86
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[3-chloro-6-(3-methyl-5-oxo-4-propyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-propyl-1,2,4-triazol-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-6-(3-methyl-5-oxo-4-propyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-propyl-1,2,4-triazol-3-one?
The IUPAC name of 2-[3-chloro-6-(3-methyl-5-oxo-4-propyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-propyl-1,2,4-triazol-3-one (CID 134121409) is 2-[3-chloro-6-(3-methyl-5-oxo-4-propyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-propyl-1,2,4-triazol-3-one.
What is the SMILES notation for 2-[3-chloro-6-(3-methyl-5-oxo-4-propyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-propyl-1,2,4-triazol-3-one?
The canonical SMILES for 2-[3-chloro-6-(3-methyl-5-oxo-4-propyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-propyl-1,2,4-triazol-3-one is CCCn1c(C)nn(-c2nc(-n3nc(C)n(CCC)c3=O)c(C(F)(F)F)cc2Cl)c1=O.
What is the InChIKey of 2-[3-chloro-6-(3-methyl-5-oxo-4-propyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-propyl-1,2,4-triazol-3-one?
The InChIKey is JMBZGNZVBGKUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClF3N7O2/c1-5-7-26-10(3)24-28(16(26)30)14-12(18(20,21)22)9-13(19)15(23-14)29-17(31)27(8-6-2)11(4)25-29/h9H,5-8H2,1-4H3.
What are the key properties of 2-[3-chloro-6-(3-methyl-5-oxo-4-propyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-propyl-1,2,4-triazol-3-one?
2-[3-chloro-6-(3-methyl-5-oxo-4-propyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-propyl-1,2,4-triazol-3-one has a molecular weight of 459.86 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-6-(3-methyl-5-oxo-4-propyl-1,2,4-triazol-1-yl)-5-(trifluoromethyl)-2-pyridinyl]-5-methyl-4-propyl-1,2,4-triazol-3-one is sourced from PubChem (CID 134121409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).