5-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraen-2-amine

C9H13N3 — CID 130331614

IUPAC5-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraen-2-amine
SMILESCC(C)(C)C1=CN=C(N)N=C=C1
InChIInChI=1S/C9H13N3/c1-9(2,3)7-4-5-11-8(10)12-6-7/h4,6H,1-3H3,(H2,10,12)
InChIKeyAOZQBOGTBDJPBG-UHFFFAOYSA-N
MW163.22 g/mol
LogP1.47
Rot. Bonds

About 5-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraen-2-amine

5-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraen-2-amine (PubChem CID 130331614) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 5-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraen-2-amine.

Molecular Properties

Compound Name5-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraen-2-amine
PubChem CID130331614
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name5-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraen-2-amine
SMILESCC(C)(C)C1=CN=C(N)N=C=C1
InChIInChI=1S/C9H13N3/c1-9(2,3)7-4-5-11-8(10)12-6-7/h4,6H,1-3H3,(H2,10,12)
InChIKeyAOZQBOGTBDJPBG-UHFFFAOYSA-N
XLogP1.47
TPSA50.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraen-2-amine?
The IUPAC name of 5-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraen-2-amine (CID 130331614) is 5-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraen-2-amine.
What is the SMILES notation for 5-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraen-2-amine?
The canonical SMILES for 5-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraen-2-amine is CC(C)(C)C1=CN=C(N)N=C=C1.
What is the InChIKey of 5-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraen-2-amine?
The InChIKey is AOZQBOGTBDJPBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-9(2,3)7-4-5-11-8(10)12-6-7/h4,6H,1-3H3,(H2,10,12).
What are the key properties of 5-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraen-2-amine?
5-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraen-2-amine has a molecular weight of 163.22 g/mol, XLogP of 1.47, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1,3-diazacyclohepta-2,4,6,7-tetraen-2-amine is sourced from PubChem (CID 130331614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).