7-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine-5,7-diamine

C12H15N7S — CID 131944685

IUPAC7-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine-5,7-diamine
SMILESCCc1csc(CCNc2cc3nncn3c(N)n2)n1
InChIInChI=1S/C12H15N7S/c1-2-8-6-20-11(16-8)3-4-14-9-5-10-18-15-7-19(10)12(13)17-9/h5-7,14H,2-4H2,1H3,(H2,13,17)
InChIKeyIACYENMPEYDMCN-UHFFFAOYSA-N
MW289.37 g/mol
LogP1.38
Rot. Bonds5

About 7-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine-5,7-diamine

7-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine-5,7-diamine (PubChem CID 131944685) has the molecular formula C12H15N7S and a molecular weight of 289.37 g/mol. Its IUPAC name is 7-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine-5,7-diamine.

Molecular Properties

Compound Name7-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine-5,7-diamine
PubChem CID131944685
Molecular FormulaC12H15N7S
Molecular Weight289.37 g/mol
Exact Mass289.11
IUPAC Name7-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine-5,7-diamine
SMILESCCc1csc(CCNc2cc3nncn3c(N)n2)n1
InChIInChI=1S/C12H15N7S/c1-2-8-6-20-11(16-8)3-4-14-9-5-10-18-15-7-19(10)12(13)17-9/h5-7,14H,2-4H2,1H3,(H2,13,17)
InChIKeyIACYENMPEYDMCN-UHFFFAOYSA-N
XLogP1.38
TPSA94.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine-5,7-diamine?
The IUPAC name of 7-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine-5,7-diamine (CID 131944685) is 7-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine-5,7-diamine.
What is the SMILES notation for 7-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine-5,7-diamine?
The canonical SMILES for 7-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine-5,7-diamine is CCc1csc(CCNc2cc3nncn3c(N)n2)n1.
What is the InChIKey of 7-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine-5,7-diamine?
The InChIKey is IACYENMPEYDMCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N7S/c1-2-8-6-20-11(16-8)3-4-14-9-5-10-18-15-7-19(10)12(13)17-9/h5-7,14H,2-4H2,1H3,(H2,13,17).
What are the key properties of 7-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine-5,7-diamine?
7-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine-5,7-diamine has a molecular weight of 289.37 g/mol, XLogP of 1.38, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[2-(4-ethyl-1,3-thiazol-2-yl)ethyl]-[1,2,4]triazolo[4,3-c]pyrimidine-5,7-diamine is sourced from PubChem (CID 131944685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).