5-methyl-7-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

C16H22N8 — CID 133422921

IUPAC5-methyl-7-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCC(c3nncn3C(C)C)CC2)n2ncnc2n1
InChIInChI=1S/C16H22N8/c1-11(2)23-10-18-21-15(23)13-4-6-22(7-5-13)14-8-12(3)20-16-17-9-19-24(14)16/h8-11,13H,4-7H2,1-3H3
InChIKeyOCSBKYWBNKVELH-UHFFFAOYSA-N
MW326.41 g/mol
LogP1.99
Rot. Bonds3

About 5-methyl-7-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine

5-methyl-7-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 133422921) has the molecular formula C16H22N8 and a molecular weight of 326.41 g/mol. Its IUPAC name is 5-methyl-7-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name5-methyl-7-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID133422921
Molecular FormulaC16H22N8
Molecular Weight326.41 g/mol
Exact Mass326.20
IUPAC Name5-methyl-7-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(N2CCC(c3nncn3C(C)C)CC2)n2ncnc2n1
InChIInChI=1S/C16H22N8/c1-11(2)23-10-18-21-15(23)13-4-6-22(7-5-13)14-8-12(3)20-16-17-9-19-24(14)16/h8-11,13H,4-7H2,1-3H3
InChIKeyOCSBKYWBNKVELH-UHFFFAOYSA-N
XLogP1.99
TPSA77.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.41
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-7-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 5-methyl-7-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine (CID 133422921) is 5-methyl-7-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 5-methyl-7-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 5-methyl-7-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(N2CCC(c3nncn3C(C)C)CC2)n2ncnc2n1.
What is the InChIKey of 5-methyl-7-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is OCSBKYWBNKVELH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N8/c1-11(2)23-10-18-21-15(23)13-4-6-22(7-5-13)14-8-12(3)20-16-17-9-19-24(14)16/h8-11,13H,4-7H2,1-3H3.
What are the key properties of 5-methyl-7-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine?
5-methyl-7-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 326.41 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-7-[4-(4-propan-2-yl-1,2,4-triazol-3-yl)piperidin-1-yl]-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 133422921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).