4-(benzotriazol-1-yl)thieno[2,3-d]pyrimidine

C12H7N5S — CID 2469161

IUPAC4-(benzotriazol-1-yl)thieno[2,3-d]pyrimidine
SMILESc1ccc2c(c1)nnn2-c1ncnc2sccc12
InChIInChI=1S/C12H7N5S/c1-2-4-10-9(3-1)15-16-17(10)11-8-5-6-18-12(8)14-7-13-11/h1-7H
InChIKeyVCCRRNLDWBANDI-UHFFFAOYSA-N
MW253.29 g/mol
LogP2.43
Rot. Bonds1

About 4-(benzotriazol-1-yl)thieno[2,3-d]pyrimidine

4-(benzotriazol-1-yl)thieno[2,3-d]pyrimidine (PubChem CID 2469161) has the molecular formula C12H7N5S and a molecular weight of 253.29 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)thieno[2,3-d]pyrimidine
PubChem CID2469161
Molecular FormulaC12H7N5S
Molecular Weight253.29 g/mol
Exact Mass253.04
IUPAC Name4-(benzotriazol-1-yl)thieno[2,3-d]pyrimidine
SMILESc1ccc2c(c1)nnn2-c1ncnc2sccc12
InChIInChI=1S/C12H7N5S/c1-2-4-10-9(3-1)15-16-17(10)11-8-5-6-18-12(8)14-7-13-11/h1-7H
InChIKeyVCCRRNLDWBANDI-UHFFFAOYSA-N
XLogP2.43
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 52.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(benzotriazol-1-yl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-(benzotriazol-1-yl)thieno[2,3-d]pyrimidine (CID 2469161) is 4-(benzotriazol-1-yl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(benzotriazol-1-yl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(benzotriazol-1-yl)thieno[2,3-d]pyrimidine is c1ccc2c(c1)nnn2-c1ncnc2sccc12.
What is the InChIKey of 4-(benzotriazol-1-yl)thieno[2,3-d]pyrimidine?
The InChIKey is VCCRRNLDWBANDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5S/c1-2-4-10-9(3-1)15-16-17(10)11-8-5-6-18-12(8)14-7-13-11/h1-7H.
What are the key properties of 4-(benzotriazol-1-yl)thieno[2,3-d]pyrimidine?
4-(benzotriazol-1-yl)thieno[2,3-d]pyrimidine has a molecular weight of 253.29 g/mol, XLogP of 2.43, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 2469161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).