2-[(E)-2-(2-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

C18H22N8 — CID 165414989

IUPAC2-[(E)-2-(2-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(/C=C/c3nc(N4CCCC4)nn3C3CC3)nc2n1
InChIInChI=1S/C18H22N8/c1-12-11-13(2)25-17(19-12)20-15(22-25)7-8-16-21-18(24-9-3-4-10-24)23-26(16)14-5-6-14/h7-8,11,14H,3-6,9-10H2,1-2H3/b8-7+
InChIKeyKBWXFZUTAJDHGC-BQYQJAHWSA-N
MW350.43 g/mol
LogP2.44
Rot. Bonds4

About 2-[(E)-2-(2-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine

2-[(E)-2-(2-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 165414989) has the molecular formula C18H22N8 and a molecular weight of 350.43 g/mol. Its IUPAC name is 2-[(E)-2-(2-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[(E)-2-(2-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID165414989
Molecular FormulaC18H22N8
Molecular Weight350.43 g/mol
Exact Mass350.20
IUPAC Name2-[(E)-2-(2-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1cc(C)n2nc(/C=C/c3nc(N4CCCC4)nn3C3CC3)nc2n1
InChIInChI=1S/C18H22N8/c1-12-11-13(2)25-17(19-12)20-15(22-25)7-8-16-21-18(24-9-3-4-10-24)23-26(16)14-5-6-14/h7-8,11,14H,3-6,9-10H2,1-2H3/b8-7+
InChIKeyKBWXFZUTAJDHGC-BQYQJAHWSA-N
XLogP2.44
TPSA77.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.43
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(E)-2-(2-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-(2-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[(E)-2-(2-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine (CID 165414989) is 2-[(E)-2-(2-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[(E)-2-(2-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[(E)-2-(2-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1cc(C)n2nc(/C=C/c3nc(N4CCCC4)nn3C3CC3)nc2n1.
What is the InChIKey of 2-[(E)-2-(2-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is KBWXFZUTAJDHGC-BQYQJAHWSA-N. The full InChI is InChI=1S/C18H22N8/c1-12-11-13(2)25-17(19-12)20-15(22-25)7-8-16-21-18(24-9-3-4-10-24)23-26(16)14-5-6-14/h7-8,11,14H,3-6,9-10H2,1-2H3/b8-7+.
What are the key properties of 2-[(E)-2-(2-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[(E)-2-(2-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 350.43 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-(2-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)ethenyl]-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 165414989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).