N-(5-chloro-2-fluorophenyl)-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine

C19H17ClFN7O — CID 67608783

IUPACN-(5-chloro-2-fluorophenyl)-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine
SMILESCOc1nc(-c2nc(Nc3cc(Cl)ccc3F)n(C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C19H17ClFN7O/c1-11-9-28(10-22-11)16-7-6-14(23-18(16)29-3)17-25-19(27(2)26-17)24-15-8-12(20)4-5-13(15)21/h4-10H,1-3H3,(H,24,25,26)
InChIKeyHJOVMWXRJBZZSB-UHFFFAOYSA-N
MW413.84 g/mol
LogP3.92
Rot. Bonds5

About N-(5-chloro-2-fluorophenyl)-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine

N-(5-chloro-2-fluorophenyl)-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine (PubChem CID 67608783) has the molecular formula C19H17ClFN7O and a molecular weight of 413.84 g/mol. Its IUPAC name is N-(5-chloro-2-fluorophenyl)-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-(5-chloro-2-fluorophenyl)-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine
PubChem CID67608783
Molecular FormulaC19H17ClFN7O
Molecular Weight413.84 g/mol
Exact Mass413.12
IUPAC NameN-(5-chloro-2-fluorophenyl)-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine
SMILESCOc1nc(-c2nc(Nc3cc(Cl)ccc3F)n(C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C19H17ClFN7O/c1-11-9-28(10-22-11)16-7-6-14(23-18(16)29-3)17-25-19(27(2)26-17)24-15-8-12(20)4-5-13(15)21/h4-10H,1-3H3,(H,24,25,26)
InChIKeyHJOVMWXRJBZZSB-UHFFFAOYSA-N
XLogP3.92
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.84
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-fluorophenyl)-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine?
The IUPAC name of N-(5-chloro-2-fluorophenyl)-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine (CID 67608783) is N-(5-chloro-2-fluorophenyl)-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine.
What is the SMILES notation for N-(5-chloro-2-fluorophenyl)-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for N-(5-chloro-2-fluorophenyl)-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine is COc1nc(-c2nc(Nc3cc(Cl)ccc3F)n(C)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of N-(5-chloro-2-fluorophenyl)-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine?
The InChIKey is HJOVMWXRJBZZSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClFN7O/c1-11-9-28(10-22-11)16-7-6-14(23-18(16)29-3)17-25-19(27(2)26-17)24-15-8-12(20)4-5-13(15)21/h4-10H,1-3H3,(H,24,25,26).
What are the key properties of N-(5-chloro-2-fluorophenyl)-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine?
N-(5-chloro-2-fluorophenyl)-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine has a molecular weight of 413.84 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-fluorophenyl)-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 67608783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).