1-[6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-3-methylbutan-1-one

C20H22ClN5O2 — CID 175174540

IUPAC1-[6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-3-methylbutan-1-one
SMILESCOc1c(Nc2cc(Cl)ncc2C(=O)CC(C)C)cccc1-c1ncn(C)n1
InChIInChI=1S/C20H22ClN5O2/c1-12(2)8-17(27)14-10-22-18(21)9-16(14)24-15-7-5-6-13(19(15)28-4)20-23-11-26(3)25-20/h5-7,9-12H,8H2,1-4H3,(H,22,24)
InChIKeyIAAOWGUOWBXHTI-UHFFFAOYSA-N
MW399.88 g/mol
LogP4.51
Rot. Bonds7

About 1-[6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-3-methylbutan-1-one

1-[6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-3-methylbutan-1-one (PubChem CID 175174540) has the molecular formula C20H22ClN5O2 and a molecular weight of 399.88 g/mol. Its IUPAC name is 1-[6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-3-methylbutan-1-one
PubChem CID175174540
Molecular FormulaC20H22ClN5O2
Molecular Weight399.88 g/mol
Exact Mass399.15
IUPAC Name1-[6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-3-methylbutan-1-one
SMILESCOc1c(Nc2cc(Cl)ncc2C(=O)CC(C)C)cccc1-c1ncn(C)n1
InChIInChI=1S/C20H22ClN5O2/c1-12(2)8-17(27)14-10-22-18(21)9-16(14)24-15-7-5-6-13(19(15)28-4)20-23-11-26(3)25-20/h5-7,9-12H,8H2,1-4H3,(H,22,24)
InChIKeyIAAOWGUOWBXHTI-UHFFFAOYSA-N
XLogP4.51
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-3-methylbutan-1-one?
The IUPAC name of 1-[6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-3-methylbutan-1-one (CID 175174540) is 1-[6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-3-methylbutan-1-one?
The canonical SMILES for 1-[6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-3-methylbutan-1-one is COc1c(Nc2cc(Cl)ncc2C(=O)CC(C)C)cccc1-c1ncn(C)n1.
What is the InChIKey of 1-[6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-3-methylbutan-1-one?
The InChIKey is IAAOWGUOWBXHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O2/c1-12(2)8-17(27)14-10-22-18(21)9-16(14)24-15-7-5-6-13(19(15)28-4)20-23-11-26(3)25-20/h5-7,9-12H,8H2,1-4H3,(H,22,24).
What are the key properties of 1-[6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-3-methylbutan-1-one?
1-[6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-3-methylbutan-1-one has a molecular weight of 399.88 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]-3-methylbutan-1-one is sourced from PubChem (CID 175174540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).