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

C20H17ClF3N7O — CID 67606559

IUPACN-[2-chloro-5-(trifluoromethyl)phenyl]-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine
SMILESCOc1nc(-c2nc(Nc3cc(C(F)(F)F)ccc3Cl)n(C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H17ClF3N7O/c1-11-9-31(10-25-11)16-7-6-14(26-18(16)32-3)17-28-19(30(2)29-17)27-15-8-12(20(22,23)24)4-5-13(15)21/h4-10H,1-3H3,(H,27,28,29)
InChIKeyIXFWLZWEYAMXLM-UHFFFAOYSA-N
MW463.85 g/mol
LogP4.80
Rot. Bonds5

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

N-[2-chloro-5-(trifluoromethyl)phenyl]-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine (PubChem CID 67606559) has the molecular formula C20H17ClF3N7O and a molecular weight of 463.85 g/mol. Its IUPAC name is N-[2-chloro-5-(trifluoromethyl)phenyl]-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine.

Molecular Properties

Compound NameN-[2-chloro-5-(trifluoromethyl)phenyl]-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine
PubChem CID67606559
Molecular FormulaC20H17ClF3N7O
Molecular Weight463.85 g/mol
Exact Mass463.11
IUPAC NameN-[2-chloro-5-(trifluoromethyl)phenyl]-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine
SMILESCOc1nc(-c2nc(Nc3cc(C(F)(F)F)ccc3Cl)n(C)n2)ccc1-n1cnc(C)c1
InChIInChI=1S/C20H17ClF3N7O/c1-11-9-31(10-25-11)16-7-6-14(26-18(16)32-3)17-28-19(30(2)29-17)27-15-8-12(20(22,23)24)4-5-13(15)21/h4-10H,1-3H3,(H,27,28,29)
InChIKeyIXFWLZWEYAMXLM-UHFFFAOYSA-N
XLogP4.80
TPSA82.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.85
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine?
The IUPAC name of N-[2-chloro-5-(trifluoromethyl)phenyl]-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine (CID 67606559) is N-[2-chloro-5-(trifluoromethyl)phenyl]-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-[2-chloro-5-(trifluoromethyl)phenyl]-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine?
The canonical SMILES for N-[2-chloro-5-(trifluoromethyl)phenyl]-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine is COc1nc(-c2nc(Nc3cc(C(F)(F)F)ccc3Cl)n(C)n2)ccc1-n1cnc(C)c1.
What is the InChIKey of N-[2-chloro-5-(trifluoromethyl)phenyl]-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine?
The InChIKey is IXFWLZWEYAMXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF3N7O/c1-11-9-31(10-25-11)16-7-6-14(26-18(16)32-3)17-28-19(30(2)29-17)27-15-8-12(20(22,23)24)4-5-13(15)21/h4-10H,1-3H3,(H,27,28,29).
What are the key properties of N-[2-chloro-5-(trifluoromethyl)phenyl]-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine?
N-[2-chloro-5-(trifluoromethyl)phenyl]-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine has a molecular weight of 463.85 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-(trifluoromethyl)phenyl]-5-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-2-methyl-1,2,4-triazol-3-amine is sourced from PubChem (CID 67606559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).