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

C11H11N5S2 — CID 18150249

IUPAC4-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
SMILESCCCc1nc(Sc2ncnc3sccc23)n[nH]1
InChIInChI=1S/C11H11N5S2/c1-2-3-8-14-11(16-15-8)18-10-7-4-5-17-9(7)12-6-13-10/h4-6H,2-3H2,1H3,(H,14,15,16)
InChIKeySUQVDMDWPHUGAZ-UHFFFAOYSA-N
MW277.38 g/mol
LogP2.91
Rot. Bonds4

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

4-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine (PubChem CID 18150249) has the molecular formula C11H11N5S2 and a molecular weight of 277.38 g/mol. Its IUPAC name is 4-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
PubChem CID18150249
Molecular FormulaC11H11N5S2
Molecular Weight277.38 g/mol
Exact Mass277.05
IUPAC Name4-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine
SMILESCCCc1nc(Sc2ncnc3sccc23)n[nH]1
InChIInChI=1S/C11H11N5S2/c1-2-3-8-14-11(16-15-8)18-10-7-4-5-17-9(7)12-6-13-10/h4-6H,2-3H2,1H3,(H,14,15,16)
InChIKeySUQVDMDWPHUGAZ-UHFFFAOYSA-N
XLogP2.91
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine?
The IUPAC name of 4-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine (CID 18150249) is 4-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine is CCCc1nc(Sc2ncnc3sccc23)n[nH]1.
What is the InChIKey of 4-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine?
The InChIKey is SUQVDMDWPHUGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5S2/c1-2-3-8-14-11(16-15-8)18-10-7-4-5-17-9(7)12-6-13-10/h4-6H,2-3H2,1H3,(H,14,15,16).
What are the key properties of 4-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine?
4-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine has a molecular weight of 277.38 g/mol, XLogP of 2.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]thieno[2,3-d]pyrimidine is sourced from PubChem (CID 18150249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).