3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine

C9H16N4 — CID 146339076

IUPAC3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCC(C)(C)c1nnc2n1CNCC2
InChIInChI=1S/C9H16N4/c1-9(2,3)8-12-11-7-4-5-10-6-13(7)8/h10H,4-6H2,1-3H3
InChIKeyIHGZLSUCDPAWCE-UHFFFAOYSA-N
MW180.25 g/mol
LogP0.68
Rot. Bonds

About 3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine

3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine (PubChem CID 146339076) has the molecular formula C9H16N4 and a molecular weight of 180.25 g/mol. Its IUPAC name is 3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine.

Molecular Properties

Compound Name3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine
PubChem CID146339076
Molecular FormulaC9H16N4
Molecular Weight180.25 g/mol
Exact Mass180.14
IUPAC Name3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine
SMILESCC(C)(C)c1nnc2n1CNCC2
InChIInChI=1S/C9H16N4/c1-9(2,3)8-12-11-7-4-5-10-6-13(7)8/h10H,4-6H2,1-3H3
InChIKeyIHGZLSUCDPAWCE-UHFFFAOYSA-N
XLogP0.68
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.25
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine?
The IUPAC name of 3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine (CID 146339076) is 3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine.
What is the SMILES notation for 3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine?
The canonical SMILES for 3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine is CC(C)(C)c1nnc2n1CNCC2.
What is the InChIKey of 3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine?
The InChIKey is IHGZLSUCDPAWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4/c1-9(2,3)8-12-11-7-4-5-10-6-13(7)8/h10H,4-6H2,1-3H3.
What are the key properties of 3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine?
3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine has a molecular weight of 180.25 g/mol, XLogP of 0.68, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-c]pyrimidine is sourced from PubChem (CID 146339076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).