1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-methylbutan-1-one

C20H23N5O2 — CID 3360319

IUPAC1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-methylbutan-1-one
SMILESCOc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)CC(C)C)cc1
InChIInChI=1S/C20H23N5O2/c1-14(2)11-18(26)25-20(22-12-15-6-8-17(27-3)9-7-15)23-19(24-25)16-5-4-10-21-13-16/h4-10,13-14H,11-12H2,1-3H3,(H,22,23,24)
InChIKeyJGLZAGGMZRVTFO-UHFFFAOYSA-N
MW365.44 g/mol
LogP3.65
Rot. Bonds7

About 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-methylbutan-1-one

1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-methylbutan-1-one (PubChem CID 3360319) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-methylbutan-1-one
PubChem CID3360319
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-methylbutan-1-one
SMILESCOc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)CC(C)C)cc1
InChIInChI=1S/C20H23N5O2/c1-14(2)11-18(26)25-20(22-12-15-6-8-17(27-3)9-7-15)23-19(24-25)16-5-4-10-21-13-16/h4-10,13-14H,11-12H2,1-3H3,(H,22,23,24)
InChIKeyJGLZAGGMZRVTFO-UHFFFAOYSA-N
XLogP3.65
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-methylbutan-1-one?
The IUPAC name of 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-methylbutan-1-one (CID 3360319) is 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-methylbutan-1-one is COc1ccc(CNc2nc(-c3cccnc3)nn2C(=O)CC(C)C)cc1.
What is the InChIKey of 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-methylbutan-1-one?
The InChIKey is JGLZAGGMZRVTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-14(2)11-18(26)25-20(22-12-15-6-8-17(27-3)9-7-15)23-19(24-25)16-5-4-10-21-13-16/h4-10,13-14H,11-12H2,1-3H3,(H,22,23,24).
What are the key properties of 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-methylbutan-1-one?
1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-methylbutan-1-one has a molecular weight of 365.44 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(4-methoxyphenyl)methylamino]-3-pyridin-3-yl-1,2,4-triazol-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 3360319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).