4-(benzotriazol-1-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine

C19H13N5S — CID 675453

IUPAC4-(benzotriazol-1-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
SMILESCc1ccc(-c2csc3ncnc(-n4nnc5ccccc54)c23)cc1
InChIInChI=1S/C19H13N5S/c1-12-6-8-13(9-7-12)14-10-25-19-17(14)18(20-11-21-19)24-16-5-3-2-4-15(16)22-23-24/h2-11H,1H3
InChIKeyJOMRIBVJEUONEL-UHFFFAOYSA-N
MW343.42 g/mol
LogP4.40
Rot. Bonds2

About 4-(benzotriazol-1-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine

4-(benzotriazol-1-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine (PubChem CID 675453) has the molecular formula C19H13N5S and a molecular weight of 343.42 g/mol. Its IUPAC name is 4-(benzotriazol-1-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-(benzotriazol-1-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
PubChem CID675453
Molecular FormulaC19H13N5S
Molecular Weight343.42 g/mol
Exact Mass343.09
IUPAC Name4-(benzotriazol-1-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine
SMILESCc1ccc(-c2csc3ncnc(-n4nnc5ccccc54)c23)cc1
InChIInChI=1S/C19H13N5S/c1-12-6-8-13(9-7-12)14-10-25-19-17(14)18(20-11-21-19)24-16-5-3-2-4-15(16)22-23-24/h2-11H,1H3
InChIKeyJOMRIBVJEUONEL-UHFFFAOYSA-N
XLogP4.40
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 54.40
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)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine?
The IUPAC name of 4-(benzotriazol-1-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine (CID 675453) is 4-(benzotriazol-1-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine.
What is the SMILES notation for 4-(benzotriazol-1-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine?
The canonical SMILES for 4-(benzotriazol-1-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine is Cc1ccc(-c2csc3ncnc(-n4nnc5ccccc54)c23)cc1.
What is the InChIKey of 4-(benzotriazol-1-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine?
The InChIKey is JOMRIBVJEUONEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5S/c1-12-6-8-13(9-7-12)14-10-25-19-17(14)18(20-11-21-19)24-16-5-3-2-4-15(16)22-23-24/h2-11H,1H3.
What are the key properties of 4-(benzotriazol-1-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine?
4-(benzotriazol-1-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine has a molecular weight of 343.42 g/mol, XLogP of 4.40, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzotriazol-1-yl)-5-(4-methylphenyl)thieno[2,3-d]pyrimidine is sourced from PubChem (CID 675453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).