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

C12H13N7 — CID 50970764

IUPAC3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCc1cc(C)n2c(-c3n[nH]c(C4CC4)n3)nnc2n1
InChIInChI=1S/C12H13N7/c1-6-5-7(2)19-11(17-18-12(19)13-6)10-14-9(15-16-10)8-3-4-8/h5,8H,3-4H2,1-2H3,(H,14,15,16)
InChIKeySVEUPJRBRCBJLW-UHFFFAOYSA-N
MW255.28 g/mol
LogP1.40
Rot. Bonds2

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

3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine (PubChem CID 50970764) has the molecular formula C12H13N7 and a molecular weight of 255.28 g/mol. Its IUPAC name is 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine.

Molecular Properties

Compound Name3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
PubChem CID50970764
Molecular FormulaC12H13N7
Molecular Weight255.28 g/mol
Exact Mass255.12
IUPAC Name3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine
SMILESCc1cc(C)n2c(-c3n[nH]c(C4CC4)n3)nnc2n1
InChIInChI=1S/C12H13N7/c1-6-5-7(2)19-11(17-18-12(19)13-6)10-14-9(15-16-10)8-3-4-8/h5,8H,3-4H2,1-2H3,(H,14,15,16)
InChIKeySVEUPJRBRCBJLW-UHFFFAOYSA-N
XLogP1.40
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The IUPAC name of 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine (CID 50970764) is 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine.
What is the SMILES notation for 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The canonical SMILES for 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine is Cc1cc(C)n2c(-c3n[nH]c(C4CC4)n3)nnc2n1.
What is the InChIKey of 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
The InChIKey is SVEUPJRBRCBJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N7/c1-6-5-7(2)19-11(17-18-12(19)13-6)10-14-9(15-16-10)8-3-4-8/h5,8H,3-4H2,1-2H3,(H,14,15,16).
What are the key properties of 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine?
3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine has a molecular weight of 255.28 g/mol, XLogP of 1.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-5,7-dimethyl-[1,2,4]triazolo[4,3-a]pyrimidine is sourced from PubChem (CID 50970764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).