5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine

C14H16N6S — CID 128732364

IUPAC5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
SMILESCc1nc(C2CCN(c3ncnc4scc(C)c34)C2)n[nH]1
InChIInChI=1S/C14H16N6S/c1-8-6-21-14-11(8)13(15-7-16-14)20-4-3-10(5-20)12-17-9(2)18-19-12/h6-7,10H,3-5H2,1-2H3,(H,17,18,19)
InChIKeyXAZSHDZQJXTQGQ-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.42
Rot. Bonds2

About 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine

5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine (PubChem CID 128732364) has the molecular formula C14H16N6S and a molecular weight of 300.39 g/mol. Its IUPAC name is 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
PubChem CID128732364
Molecular FormulaC14H16N6S
Molecular Weight300.39 g/mol
Exact Mass300.12
IUPAC Name5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine
SMILESCc1nc(C2CCN(c3ncnc4scc(C)c34)C2)n[nH]1
InChIInChI=1S/C14H16N6S/c1-8-6-21-14-11(8)13(15-7-16-14)20-4-3-10(5-20)12-17-9(2)18-19-12/h6-7,10H,3-5H2,1-2H3,(H,17,18,19)
InChIKeyXAZSHDZQJXTQGQ-UHFFFAOYSA-N
XLogP2.42
TPSA70.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine?
The IUPAC name of 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine (CID 128732364) is 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine is Cc1nc(C2CCN(c3ncnc4scc(C)c34)C2)n[nH]1.
What is the InChIKey of 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine?
The InChIKey is XAZSHDZQJXTQGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6S/c1-8-6-21-14-11(8)13(15-7-16-14)20-4-3-10(5-20)12-17-9(2)18-19-12/h6-7,10H,3-5H2,1-2H3,(H,17,18,19).
What are the key properties of 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine?
5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine has a molecular weight of 300.39 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[3-(5-methyl-1H-1,2,4-triazol-3-yl)pyrrolidin-1-yl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 128732364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).