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

C14H16N6 — CID 142744331

IUPAC4-[5-methyl-2-(3-methylbut-2-enyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCC(C)=CCn1nc(C)c(-c2ncnc3[nH]ccc23)n1
InChIInChI=1S/C14H16N6/c1-9(2)5-7-20-18-10(3)12(19-20)13-11-4-6-15-14(11)17-8-16-13/h4-6,8H,7H2,1-3H3,(H,15,16,17)
InChIKeyWRDDYJVZYXZJFM-UHFFFAOYSA-N
MW268.32 g/mol
LogP2.49
Rot. Bonds3

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

4-[5-methyl-2-(3-methylbut-2-enyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 142744331) has the molecular formula C14H16N6 and a molecular weight of 268.32 g/mol. Its IUPAC name is 4-[5-methyl-2-(3-methylbut-2-enyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[5-methyl-2-(3-methylbut-2-enyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID142744331
Molecular FormulaC14H16N6
Molecular Weight268.32 g/mol
Exact Mass268.14
IUPAC Name4-[5-methyl-2-(3-methylbut-2-enyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCC(C)=CCn1nc(C)c(-c2ncnc3[nH]ccc23)n1
InChIInChI=1S/C14H16N6/c1-9(2)5-7-20-18-10(3)12(19-20)13-11-4-6-15-14(11)17-8-16-13/h4-6,8H,7H2,1-3H3,(H,15,16,17)
InChIKeyWRDDYJVZYXZJFM-UHFFFAOYSA-N
XLogP2.49
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[5-methyl-2-(3-methylbut-2-enyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[5-methyl-2-(3-methylbut-2-enyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 142744331) is 4-[5-methyl-2-(3-methylbut-2-enyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[5-methyl-2-(3-methylbut-2-enyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[5-methyl-2-(3-methylbut-2-enyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is CC(C)=CCn1nc(C)c(-c2ncnc3[nH]ccc23)n1.
What is the InChIKey of 4-[5-methyl-2-(3-methylbut-2-enyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is WRDDYJVZYXZJFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6/c1-9(2)5-7-20-18-10(3)12(19-20)13-11-4-6-15-14(11)17-8-16-13/h4-6,8H,7H2,1-3H3,(H,15,16,17).
What are the key properties of 4-[5-methyl-2-(3-methylbut-2-enyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[5-methyl-2-(3-methylbut-2-enyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 268.32 g/mol, XLogP of 2.49, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-methyl-2-(3-methylbut-2-enyl)triazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 142744331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).