1-cyclohexyl-3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea

C12H18N6OS — CID 110401080

IUPAC1-cyclohexyl-3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea
SMILESCc1nnc2sc(CNC(=O)NC3CCCCC3)nn12
InChIInChI=1S/C12H18N6OS/c1-8-15-16-12-18(8)17-10(20-12)7-13-11(19)14-9-5-3-2-4-6-9/h9H,2-7H2,1H3,(H2,13,14,19)
InChIKeyGDEZOHVPTDYGPP-UHFFFAOYSA-N
MW294.38 g/mol
LogP1.63
Rot. Bonds3

About 1-cyclohexyl-3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea

1-cyclohexyl-3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea (PubChem CID 110401080) has the molecular formula C12H18N6OS and a molecular weight of 294.38 g/mol. Its IUPAC name is 1-cyclohexyl-3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea.

Molecular Properties

Compound Name1-cyclohexyl-3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea
PubChem CID110401080
Molecular FormulaC12H18N6OS
Molecular Weight294.38 g/mol
Exact Mass294.13
IUPAC Name1-cyclohexyl-3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea
SMILESCc1nnc2sc(CNC(=O)NC3CCCCC3)nn12
InChIInChI=1S/C12H18N6OS/c1-8-15-16-12-18(8)17-10(20-12)7-13-11(19)14-9-5-3-2-4-6-9/h9H,2-7H2,1H3,(H2,13,14,19)
InChIKeyGDEZOHVPTDYGPP-UHFFFAOYSA-N
XLogP1.63
TPSA84.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.38
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea?
The IUPAC name of 1-cyclohexyl-3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea (CID 110401080) is 1-cyclohexyl-3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea.
What is the SMILES notation for 1-cyclohexyl-3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea?
The canonical SMILES for 1-cyclohexyl-3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea is Cc1nnc2sc(CNC(=O)NC3CCCCC3)nn12.
What is the InChIKey of 1-cyclohexyl-3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea?
The InChIKey is GDEZOHVPTDYGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N6OS/c1-8-15-16-12-18(8)17-10(20-12)7-13-11(19)14-9-5-3-2-4-6-9/h9H,2-7H2,1H3,(H2,13,14,19).
What are the key properties of 1-cyclohexyl-3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea?
1-cyclohexyl-3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea has a molecular weight of 294.38 g/mol, XLogP of 1.63, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[(3-methyl-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl)methyl]urea is sourced from PubChem (CID 110401080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).