1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine

C12H13N3S — CID 66394270

IUPAC1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
SMILESCNCc1nnc(C2Cc3ccccc32)s1
InChIInChI=1S/C12H13N3S/c1-13-7-11-14-15-12(16-11)10-6-8-4-2-3-5-9(8)10/h2-5,10,13H,6-7H2,1H3
InChIKeyXSQKUBMMEFIPBJ-UHFFFAOYSA-N
MW231.32 g/mol
LogP1.95
Rot. Bonds3

About 1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine

1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine (PubChem CID 66394270) has the molecular formula C12H13N3S and a molecular weight of 231.32 g/mol. Its IUPAC name is 1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
PubChem CID66394270
Molecular FormulaC12H13N3S
Molecular Weight231.32 g/mol
Exact Mass231.08
IUPAC Name1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
SMILESCNCc1nnc(C2Cc3ccccc32)s1
InChIInChI=1S/C12H13N3S/c1-13-7-11-14-15-12(16-11)10-6-8-4-2-3-5-9(8)10/h2-5,10,13H,6-7H2,1H3
InChIKeyXSQKUBMMEFIPBJ-UHFFFAOYSA-N
XLogP1.95
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.32
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,3-thiazol-5-yl]methyl]propan-2-amine
CID 104841603
N-[[5-(2,3-dihydro-1H-inden-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 106894431
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-methyl-1,3-thiazole-5-carboxylic acid
CID 64982498
N-[[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-ethyl-1,3-thiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 104842100
1-[2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazol-5-yl]ethanamine
CID 64984326
N-methyl-1-[5-(phenylsulfanylmethyl)-1,3,4-thiadiazol-2-yl]methanamine
CID 79206369
N-[[5-(2,3-dihydro-1-benzothiophen-2-yl)-1,3,4-thiadiazol-2-yl]methyl]-2-methoxyethanamine
CID 79205801
1-[5-(2-bromophenoxy)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine
CID 80623405
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-4-(dimethoxymethyl)-1,3-thiazole
CID 66054959
N-[[2-(2,3-dihydro-1H-inden-1-yl)-1,3-thiazol-5-yl]methyl]-2-methylpropan-2-amine
CID 65405624
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-N-methylthieno[2,3-d]pyrimidin-4-amine
CID 64985882
5-amino-2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3-thiazole-4-carboxylic acid
CID 103200001

Frequently Asked Questions

What is the IUPAC name of 1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine (CID 66394270) is 1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine is CNCc1nnc(C2Cc3ccccc32)s1.
What is the InChIKey of 1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine?
The InChIKey is XSQKUBMMEFIPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3S/c1-13-7-11-14-15-12(16-11)10-6-8-4-2-3-5-9(8)10/h2-5,10,13H,6-7H2,1H3.
What are the key properties of 1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine?
1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine has a molecular weight of 231.32 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1,3,4-thiadiazol-2-yl]-N-methylmethanamine is sourced from PubChem (CID 66394270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).