4-[3-methyl-5-(4-methylphenyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

C16H14N6 — CID 142744346

IUPAC4-[3-methyl-5-(4-methylphenyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1ccc(-c2nnn(C)c2-c2ncnc3[nH]ccc23)cc1
InChIInChI=1S/C16H14N6/c1-10-3-5-11(6-4-10)13-15(22(2)21-20-13)14-12-7-8-17-16(12)19-9-18-14/h3-9H,1-2H3,(H,17,18,19)
InChIKeyWDUCWBLHBUPUHG-UHFFFAOYSA-N
MW290.33 g/mol
LogP2.73
Rot. Bonds2

About 4-[3-methyl-5-(4-methylphenyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

4-[3-methyl-5-(4-methylphenyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 142744346) has the molecular formula C16H14N6 and a molecular weight of 290.33 g/mol. Its IUPAC name is 4-[3-methyl-5-(4-methylphenyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[3-methyl-5-(4-methylphenyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID142744346
Molecular FormulaC16H14N6
Molecular Weight290.33 g/mol
Exact Mass290.13
IUPAC Name4-[3-methyl-5-(4-methylphenyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCc1ccc(-c2nnn(C)c2-c2ncnc3[nH]ccc23)cc1
InChIInChI=1S/C16H14N6/c1-10-3-5-11(6-4-10)13-15(22(2)21-20-13)14-12-7-8-17-16(12)19-9-18-14/h3-9H,1-2H3,(H,17,18,19)
InChIKeyWDUCWBLHBUPUHG-UHFFFAOYSA-N
XLogP2.73
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-methyl-5-(4-methylphenyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[3-methyl-5-(4-methylphenyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 142744346) is 4-[3-methyl-5-(4-methylphenyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[3-methyl-5-(4-methylphenyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[3-methyl-5-(4-methylphenyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is Cc1ccc(-c2nnn(C)c2-c2ncnc3[nH]ccc23)cc1.
What is the InChIKey of 4-[3-methyl-5-(4-methylphenyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is WDUCWBLHBUPUHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6/c1-10-3-5-11(6-4-10)13-15(22(2)21-20-13)14-12-7-8-17-16(12)19-9-18-14/h3-9H,1-2H3,(H,17,18,19).
What are the key properties of 4-[3-methyl-5-(4-methylphenyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[3-methyl-5-(4-methylphenyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 290.33 g/mol, XLogP of 2.73, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-methyl-5-(4-methylphenyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 142744346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).