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

C16H27N5O2 — CID 84586058

IUPAC1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[4-(oxolan-2-yl)butan-2-yl]urea
SMILESCc1nc2n(n1)CCCC2NC(=O)NC(C)CCC1CCCO1
InChIInChI=1S/C16H27N5O2/c1-11(7-8-13-5-4-10-23-13)17-16(22)19-14-6-3-9-21-15(14)18-12(2)20-21/h11,13-14H,3-10H2,1-2H3,(H2,17,19,22)
InChIKeyYMWBVGCCLSXMEY-UHFFFAOYSA-N
MW321.43 g/mol
LogP2.07
Rot. Bonds5

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

1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[4-(oxolan-2-yl)butan-2-yl]urea (PubChem CID 84586058) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is 1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[4-(oxolan-2-yl)butan-2-yl]urea.

Molecular Properties

Compound Name1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[4-(oxolan-2-yl)butan-2-yl]urea
PubChem CID84586058
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC Name1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[4-(oxolan-2-yl)butan-2-yl]urea
SMILESCc1nc2n(n1)CCCC2NC(=O)NC(C)CCC1CCCO1
InChIInChI=1S/C16H27N5O2/c1-11(7-8-13-5-4-10-23-13)17-16(22)19-14-6-3-9-21-15(14)18-12(2)20-21/h11,13-14H,3-10H2,1-2H3,(H2,17,19,22)
InChIKeyYMWBVGCCLSXMEY-UHFFFAOYSA-N
XLogP2.07
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[4-(oxolan-2-yl)butan-2-yl]urea?
The IUPAC name of 1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[4-(oxolan-2-yl)butan-2-yl]urea (CID 84586058) is 1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[4-(oxolan-2-yl)butan-2-yl]urea.
What is the SMILES notation for 1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[4-(oxolan-2-yl)butan-2-yl]urea?
The canonical SMILES for 1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[4-(oxolan-2-yl)butan-2-yl]urea is Cc1nc2n(n1)CCCC2NC(=O)NC(C)CCC1CCCO1.
What is the InChIKey of 1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[4-(oxolan-2-yl)butan-2-yl]urea?
The InChIKey is YMWBVGCCLSXMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-11(7-8-13-5-4-10-23-13)17-16(22)19-14-6-3-9-21-15(14)18-12(2)20-21/h11,13-14H,3-10H2,1-2H3,(H2,17,19,22).
What are the key properties of 1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[4-(oxolan-2-yl)butan-2-yl]urea?
1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[4-(oxolan-2-yl)butan-2-yl]urea has a molecular weight of 321.43 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-8-yl)-3-[4-(oxolan-2-yl)butan-2-yl]urea is sourced from PubChem (CID 84586058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).