3-[(1,3-benzothiazol-2-ylamino)methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one

C14H12N6OS — CID 166356504

IUPAC3-[(1,3-benzothiazol-2-ylamino)methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCn1ccn2c(CNc3nc4ccccc4s3)nnc2c1=O
InChIInChI=1S/C14H12N6OS/c1-19-6-7-20-11(17-18-12(20)13(19)21)8-15-14-16-9-4-2-3-5-10(9)22-14/h2-7H,8H2,1H3,(H,15,16)
InChIKeyXDUBEOYBHHWUET-UHFFFAOYSA-N
MW312.36 g/mol
LogP1.65
Rot. Bonds3

About 3-[(1,3-benzothiazol-2-ylamino)methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one

3-[(1,3-benzothiazol-2-ylamino)methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one (PubChem CID 166356504) has the molecular formula C14H12N6OS and a molecular weight of 312.36 g/mol. Its IUPAC name is 3-[(1,3-benzothiazol-2-ylamino)methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one.

Molecular Properties

Compound Name3-[(1,3-benzothiazol-2-ylamino)methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
PubChem CID166356504
Molecular FormulaC14H12N6OS
Molecular Weight312.36 g/mol
Exact Mass312.08
IUPAC Name3-[(1,3-benzothiazol-2-ylamino)methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one
SMILESCn1ccn2c(CNc3nc4ccccc4s3)nnc2c1=O
InChIInChI=1S/C14H12N6OS/c1-19-6-7-20-11(17-18-12(20)13(19)21)8-15-14-16-9-4-2-3-5-10(9)22-14/h2-7H,8H2,1H3,(H,15,16)
InChIKeyXDUBEOYBHHWUET-UHFFFAOYSA-N
XLogP1.65
TPSA77.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[(1,3-benzothiazol-2-ylamino)methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one with MolForge

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Related Compounds

N-[(1-methylimidazol-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 63239425
N-benzyl-1,3-benzothiazol-2-amine
CID 617555
N-[(2-methylphenyl)methyl]-1,3-benzothiazol-2-amine
CID 32680270
3-[(1,3-benzothiazol-2-ylamino)methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 86768157
2-(1,3-benzothiazol-2-ylamino)ethanethiol;hydrochloride
CID 44537905
N-[(8-methylimidazo[1,2-a]pyridin-2-yl)methyl]-1,3-benzothiazol-2-amine
CID 1090335
N-[(6-methyl-2-pyridinyl)methyl]-1,3-benzothiazol-2-amine
CID 47283149
N-(pyridin-2-ylmethyl)-1,3-benzothiazol-2-amine
CID 42281689
N-(2,5-dihydropyrrol-1-ylmethyl)-1,3-benzothiazol-2-amine
CID 58513843
N-[(1,4-dimethylpiperidin-4-yl)methyl]-1,3-benzothiazol-2-amine
CID 103989880
3-(1,3-benzothiazol-2-ylamino)propane-1-thiol
CID 101455251
N-[(3,4-dichlorophenyl)methyl]-1,3-benzothiazol-2-amine
CID 142733943

Frequently Asked Questions

What is the IUPAC name of 3-[(1,3-benzothiazol-2-ylamino)methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The IUPAC name of 3-[(1,3-benzothiazol-2-ylamino)methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one (CID 166356504) is 3-[(1,3-benzothiazol-2-ylamino)methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one.
What is the SMILES notation for 3-[(1,3-benzothiazol-2-ylamino)methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The canonical SMILES for 3-[(1,3-benzothiazol-2-ylamino)methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one is Cn1ccn2c(CNc3nc4ccccc4s3)nnc2c1=O.
What is the InChIKey of 3-[(1,3-benzothiazol-2-ylamino)methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
The InChIKey is XDUBEOYBHHWUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N6OS/c1-19-6-7-20-11(17-18-12(20)13(19)21)8-15-14-16-9-4-2-3-5-10(9)22-14/h2-7H,8H2,1H3,(H,15,16).
What are the key properties of 3-[(1,3-benzothiazol-2-ylamino)methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one?
3-[(1,3-benzothiazol-2-ylamino)methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one has a molecular weight of 312.36 g/mol, XLogP of 1.65, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,3-benzothiazol-2-ylamino)methyl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrazin-8-one is sourced from PubChem (CID 166356504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).