5-cyclopropyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazolo[4,5-d]pyrimidin-7-amine

C13H15N7S — CID 70682560

IUPAC5-cyclopropyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazolo[4,5-d]pyrimidin-7-amine
SMILESCCc1nc(Cn2nnc3c(N)nc(C4CC4)nc32)cs1
InChIInChI=1S/C13H15N7S/c1-2-9-15-8(6-21-9)5-20-13-10(18-19-20)11(14)16-12(17-13)7-3-4-7/h6-7H,2-5H2,1H3,(H2,14,16,17)
InChIKeyXTSRPKXNHWNSED-UHFFFAOYSA-N
MW301.38 g/mol
LogP1.75
Rot. Bonds4

About 5-cyclopropyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazolo[4,5-d]pyrimidin-7-amine

5-cyclopropyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazolo[4,5-d]pyrimidin-7-amine (PubChem CID 70682560) has the molecular formula C13H15N7S and a molecular weight of 301.38 g/mol. Its IUPAC name is 5-cyclopropyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name5-cyclopropyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazolo[4,5-d]pyrimidin-7-amine
PubChem CID70682560
Molecular FormulaC13H15N7S
Molecular Weight301.38 g/mol
Exact Mass301.11
IUPAC Name5-cyclopropyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazolo[4,5-d]pyrimidin-7-amine
SMILESCCc1nc(Cn2nnc3c(N)nc(C4CC4)nc32)cs1
InChIInChI=1S/C13H15N7S/c1-2-9-15-8(6-21-9)5-20-13-10(18-19-20)11(14)16-12(17-13)7-3-4-7/h6-7H,2-5H2,1H3,(H2,14,16,17)
InChIKeyXTSRPKXNHWNSED-UHFFFAOYSA-N
XLogP1.75
TPSA95.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.38
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 5-cyclopropyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazolo[4,5-d]pyrimidin-7-amine (CID 70682560) is 5-cyclopropyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 5-cyclopropyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 5-cyclopropyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazolo[4,5-d]pyrimidin-7-amine is CCc1nc(Cn2nnc3c(N)nc(C4CC4)nc32)cs1.
What is the InChIKey of 5-cyclopropyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is XTSRPKXNHWNSED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N7S/c1-2-9-15-8(6-21-9)5-20-13-10(18-19-20)11(14)16-12(17-13)7-3-4-7/h6-7H,2-5H2,1H3,(H2,14,16,17).
What are the key properties of 5-cyclopropyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazolo[4,5-d]pyrimidin-7-amine?
5-cyclopropyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 301.38 g/mol, XLogP of 1.75, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-3-[(2-ethyl-1,3-thiazol-4-yl)methyl]triazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 70682560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).