3-(2,1,3-benzothiadiazol-5-yl)-N-[(1R,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine

C16H16N8S — CID 129108895

IUPAC3-(2,1,3-benzothiadiazol-5-yl)-N-[(1R,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine
SMILESC[C@H]1CC[C@@H](Nc2ncc3nnn(-c4ccc5nsnc5c4)c3n2)C1
InChIInChI=1S/C16H16N8S/c1-9-2-3-10(6-9)18-16-17-8-14-15(19-16)24(23-20-14)11-4-5-12-13(7-11)22-25-21-12/h4-5,7-10H,2-3,6H2,1H3,(H,17,18,19)/t9-,10+/m0/s1
InChIKeyRLVFOLKOQAUQOM-VHSXEESVSA-N
MW352.43 g/mol
LogP2.82
Rot. Bonds3

About 3-(2,1,3-benzothiadiazol-5-yl)-N-[(1R,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine

3-(2,1,3-benzothiadiazol-5-yl)-N-[(1R,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine (PubChem CID 129108895) has the molecular formula C16H16N8S and a molecular weight of 352.43 g/mol. Its IUPAC name is 3-(2,1,3-benzothiadiazol-5-yl)-N-[(1R,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine.

Molecular Properties

Compound Name3-(2,1,3-benzothiadiazol-5-yl)-N-[(1R,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine
PubChem CID129108895
Molecular FormulaC16H16N8S
Molecular Weight352.43 g/mol
Exact Mass352.12
IUPAC Name3-(2,1,3-benzothiadiazol-5-yl)-N-[(1R,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine
SMILESC[C@H]1CC[C@@H](Nc2ncc3nnn(-c4ccc5nsnc5c4)c3n2)C1
InChIInChI=1S/C16H16N8S/c1-9-2-3-10(6-9)18-16-17-8-14-15(19-16)24(23-20-14)11-4-5-12-13(7-11)22-25-21-12/h4-5,7-10H,2-3,6H2,1H3,(H,17,18,19)/t9-,10+/m0/s1
InChIKeyRLVFOLKOQAUQOM-VHSXEESVSA-N
XLogP2.82
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

trans-(1R,3R)-3-[[3-(2,1,3-benzothiadiazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90397860
3-[[3-(2,1,3-benzothiadiazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxamide
CID 123278474
3-(4-methoxyphenyl)-N-[(1S,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine
CID 90397889
3-[[3-(2-methylquinolin-6-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxylic acid
CID 123610593
trans-(1R,3R)-3-[[3-(1,2-dimethylbenzimidazol-5-yl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxylic acid
CID 118659286
N-cyclopropyl-3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-amine
CID 86279715
cis-(1S,3R)-3-N-(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)cyclopentane-1,3-diamine
CID 86279044
trans-(1S,3S)-3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90389737
N-cyclopentyl-3-(2-methyl-1H-indol-5-yl)triazolo[4,5-d]pyrimidin-5-amine
CID 129108828
N-cyclopentyl-3-(2-methylisoindol-5-yl)triazolo[4,5-d]pyrimidin-5-amine;methanol
CID 144695350
3-[[3-(4-methoxyphenyl)triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentane-1-carboxylic acid
CID 123258965
trans-(1R,3R)-3-[[3-[4-(2-hydroxypropan-2-yl)phenyl]triazolo[4,5-d]pyrimidin-5-yl]amino]cyclopentan-1-ol
CID 90389552

Frequently Asked Questions

What is the IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-N-[(1R,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine?
The IUPAC name of 3-(2,1,3-benzothiadiazol-5-yl)-N-[(1R,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine (CID 129108895) is 3-(2,1,3-benzothiadiazol-5-yl)-N-[(1R,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine.
What is the SMILES notation for 3-(2,1,3-benzothiadiazol-5-yl)-N-[(1R,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine?
The canonical SMILES for 3-(2,1,3-benzothiadiazol-5-yl)-N-[(1R,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine is C[C@H]1CC[C@@H](Nc2ncc3nnn(-c4ccc5nsnc5c4)c3n2)C1.
What is the InChIKey of 3-(2,1,3-benzothiadiazol-5-yl)-N-[(1R,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine?
The InChIKey is RLVFOLKOQAUQOM-VHSXEESVSA-N. The full InChI is InChI=1S/C16H16N8S/c1-9-2-3-10(6-9)18-16-17-8-14-15(19-16)24(23-20-14)11-4-5-12-13(7-11)22-25-21-12/h4-5,7-10H,2-3,6H2,1H3,(H,17,18,19)/t9-,10+/m0/s1.
What are the key properties of 3-(2,1,3-benzothiadiazol-5-yl)-N-[(1R,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine?
3-(2,1,3-benzothiadiazol-5-yl)-N-[(1R,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine has a molecular weight of 352.43 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,1,3-benzothiadiazol-5-yl)-N-[(1R,3S)-3-methylcyclopentyl]triazolo[4,5-d]pyrimidin-5-amine is sourced from PubChem (CID 129108895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).