1-(4-methoxy-2,2-dimethylbutyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea

C15H27N5O2 — CID 75522407

IUPAC1-(4-methoxy-2,2-dimethylbutyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
SMILESCOCCC(C)(C)CNC(=O)NC1CCc2nc(C)nn2C1
InChIInChI=1S/C15H27N5O2/c1-11-17-13-6-5-12(9-20(13)19-11)18-14(21)16-10-15(2,3)7-8-22-4/h12H,5-10H2,1-4H3,(H2,16,18,21)
InChIKeyDSMOYQYIVLKTEN-UHFFFAOYSA-N
MW309.41 g/mol
LogP1.26
Rot. Bonds6

About 1-(4-methoxy-2,2-dimethylbutyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea

1-(4-methoxy-2,2-dimethylbutyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea (PubChem CID 75522407) has the molecular formula C15H27N5O2 and a molecular weight of 309.41 g/mol. Its IUPAC name is 1-(4-methoxy-2,2-dimethylbutyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea.

Molecular Properties

Compound Name1-(4-methoxy-2,2-dimethylbutyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
PubChem CID75522407
Molecular FormulaC15H27N5O2
Molecular Weight309.41 g/mol
Exact Mass309.22
IUPAC Name1-(4-methoxy-2,2-dimethylbutyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea
SMILESCOCCC(C)(C)CNC(=O)NC1CCc2nc(C)nn2C1
InChIInChI=1S/C15H27N5O2/c1-11-17-13-6-5-12(9-20(13)19-11)18-14(21)16-10-15(2,3)7-8-22-4/h12H,5-10H2,1-4H3,(H2,16,18,21)
InChIKeyDSMOYQYIVLKTEN-UHFFFAOYSA-N
XLogP1.26
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-2,2-dimethylbutyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea?
The IUPAC name of 1-(4-methoxy-2,2-dimethylbutyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea (CID 75522407) is 1-(4-methoxy-2,2-dimethylbutyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea.
What is the SMILES notation for 1-(4-methoxy-2,2-dimethylbutyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea?
The canonical SMILES for 1-(4-methoxy-2,2-dimethylbutyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea is COCCC(C)(C)CNC(=O)NC1CCc2nc(C)nn2C1.
What is the InChIKey of 1-(4-methoxy-2,2-dimethylbutyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea?
The InChIKey is DSMOYQYIVLKTEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N5O2/c1-11-17-13-6-5-12(9-20(13)19-11)18-14(21)16-10-15(2,3)7-8-22-4/h12H,5-10H2,1-4H3,(H2,16,18,21).
What are the key properties of 1-(4-methoxy-2,2-dimethylbutyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea?
1-(4-methoxy-2,2-dimethylbutyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea has a molecular weight of 309.41 g/mol, XLogP of 1.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-2,2-dimethylbutyl)-3-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)urea is sourced from PubChem (CID 75522407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).