[1-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine

C11H13N7OS — CID 115458318

IUPAC[1-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
SMILESCc1csc(Cc2noc(Cn3cc(CN)nn3)n2)n1
InChIInChI=1S/C11H13N7OS/c1-7-6-20-11(13-7)2-9-14-10(19-16-9)5-18-4-8(3-12)15-17-18/h4,6H,2-3,5,12H2,1H3
InChIKeyVLCIINQCVHKWEZ-UHFFFAOYSA-N
MW291.34 g/mol
LogP0.52
Rot. Bonds5

About [1-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine

[1-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine (PubChem CID 115458318) has the molecular formula C11H13N7OS and a molecular weight of 291.34 g/mol. Its IUPAC name is [1-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine.

Molecular Properties

Compound Name[1-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
PubChem CID115458318
Molecular FormulaC11H13N7OS
Molecular Weight291.34 g/mol
Exact Mass291.09
IUPAC Name[1-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
SMILESCc1csc(Cc2noc(Cn3cc(CN)nn3)n2)n1
InChIInChI=1S/C11H13N7OS/c1-7-6-20-11(13-7)2-9-14-10(19-16-9)5-18-4-8(3-12)15-17-18/h4,6H,2-3,5,12H2,1H3
InChIKeyVLCIINQCVHKWEZ-UHFFFAOYSA-N
XLogP0.52
TPSA108.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methanamine
CID 62055902
[1-[[3-(butan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
CID 115458336
1-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63351963
4-[3-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]propyl]-1,3-thiazol-2-amine
CID 80656471
[1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]triazol-4-yl]methanol
CID 62399582
2-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 65222711
[1-[[3-(2-methoxypropan-2-yl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
CID 113313968
N,3,3-trimethyl-1-[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 63352279
5-[[4-(2-chloroethyl)triazol-1-yl]methyl]-3-ethyl-1,2,4-oxadiazole
CID 62399895
[1-[[3-(1-ethoxyethyl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
CID 115458330
[1-[[3-(thian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
CID 115458373
[1-[[3-(1-methylpyrazol-3-yl)-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine
CID 115458341

Frequently Asked Questions

What is the IUPAC name of [1-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
The IUPAC name of [1-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine (CID 115458318) is [1-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine.
What is the SMILES notation for [1-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
The canonical SMILES for [1-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine is Cc1csc(Cc2noc(Cn3cc(CN)nn3)n2)n1.
What is the InChIKey of [1-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
The InChIKey is VLCIINQCVHKWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N7OS/c1-7-6-20-11(13-7)2-9-14-10(19-16-9)5-18-4-8(3-12)15-17-18/h4,6H,2-3,5,12H2,1H3.
What are the key properties of [1-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine?
[1-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine has a molecular weight of 291.34 g/mol, XLogP of 0.52, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[3-[(4-methyl-1,3-thiazol-2-yl)methyl]-1,2,4-oxadiazol-5-yl]methyl]triazol-4-yl]methanamine is sourced from PubChem (CID 115458318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).