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

C16H29N5O2 — CID 111861132

IUPAC1-(2-hydroxy-2-propylpentyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea
SMILESCCCC(O)(CCC)CNC(=O)NC1CCCn2c(C)nnc21
InChIInChI=1S/C16H29N5O2/c1-4-8-16(23,9-5-2)11-17-15(22)18-13-7-6-10-21-12(3)19-20-14(13)21/h13,23H,4-11H2,1-3H3,(H2,17,18,22)
InChIKeyKPTCGALHJHZGDI-UHFFFAOYSA-N
MW323.44 g/mol
LogP2.05
Rot. Bonds7

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

1-(2-hydroxy-2-propylpentyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea (PubChem CID 111861132) has the molecular formula C16H29N5O2 and a molecular weight of 323.44 g/mol. Its IUPAC name is 1-(2-hydroxy-2-propylpentyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea.

Molecular Properties

Compound Name1-(2-hydroxy-2-propylpentyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea
PubChem CID111861132
Molecular FormulaC16H29N5O2
Molecular Weight323.44 g/mol
Exact Mass323.23
IUPAC Name1-(2-hydroxy-2-propylpentyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea
SMILESCCCC(O)(CCC)CNC(=O)NC1CCCn2c(C)nnc21
InChIInChI=1S/C16H29N5O2/c1-4-8-16(23,9-5-2)11-17-15(22)18-13-7-6-10-21-12(3)19-20-14(13)21/h13,23H,4-11H2,1-3H3,(H2,17,18,22)
InChIKeyKPTCGALHJHZGDI-UHFFFAOYSA-N
XLogP2.05
TPSA92.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxy-2-propylpentyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea?
The IUPAC name of 1-(2-hydroxy-2-propylpentyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea (CID 111861132) is 1-(2-hydroxy-2-propylpentyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea.
What is the SMILES notation for 1-(2-hydroxy-2-propylpentyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea?
The canonical SMILES for 1-(2-hydroxy-2-propylpentyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea is CCCC(O)(CCC)CNC(=O)NC1CCCn2c(C)nnc21.
What is the InChIKey of 1-(2-hydroxy-2-propylpentyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea?
The InChIKey is KPTCGALHJHZGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O2/c1-4-8-16(23,9-5-2)11-17-15(22)18-13-7-6-10-21-12(3)19-20-14(13)21/h13,23H,4-11H2,1-3H3,(H2,17,18,22).
What are the key properties of 1-(2-hydroxy-2-propylpentyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea?
1-(2-hydroxy-2-propylpentyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea has a molecular weight of 323.44 g/mol, XLogP of 2.05, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxy-2-propylpentyl)-3-(3-methyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-8-yl)urea is sourced from PubChem (CID 111861132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).