3-[7-(diethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2-dihydro-1,2,4-triazole-3,5-diamine

C17H28N6 — CID 143719378

IUPAC3-[7-(diethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2-dihydro-1,2,4-triazole-3,5-diamine
SMILESCCN(CC)C1CCc2ccc(C3(N)N=C(N)NN3)cc2CC1
InChIInChI=1S/C17H28N6/c1-3-23(4-2)15-9-6-12-5-8-14(11-13(12)7-10-15)17(19)20-16(18)21-22-17/h5,8,11,15,22H,3-4,6-7,9-10,19H2,1-2H3,(H3,18,20,21)
InChIKeySQKOAEREDJNQHE-UHFFFAOYSA-N
MW316.45 g/mol
LogP0.77
Rot. Bonds4

About 3-[7-(diethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2-dihydro-1,2,4-triazole-3,5-diamine

3-[7-(diethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2-dihydro-1,2,4-triazole-3,5-diamine (PubChem CID 143719378) has the molecular formula C17H28N6 and a molecular weight of 316.45 g/mol. Its IUPAC name is 3-[7-(diethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2-dihydro-1,2,4-triazole-3,5-diamine.

Molecular Properties

Compound Name3-[7-(diethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2-dihydro-1,2,4-triazole-3,5-diamine
PubChem CID143719378
Molecular FormulaC17H28N6
Molecular Weight316.45 g/mol
Exact Mass316.24
IUPAC Name3-[7-(diethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2-dihydro-1,2,4-triazole-3,5-diamine
SMILESCCN(CC)C1CCc2ccc(C3(N)N=C(N)NN3)cc2CC1
InChIInChI=1S/C17H28N6/c1-3-23(4-2)15-9-6-12-5-8-14(11-13(12)7-10-15)17(19)20-16(18)21-22-17/h5,8,11,15,22H,3-4,6-7,9-10,19H2,1-2H3,(H3,18,20,21)
InChIKeySQKOAEREDJNQHE-UHFFFAOYSA-N
XLogP0.77
TPSA91.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.45
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[7-(diethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2-dihydro-1,2,4-triazole-3,5-diamine?
The IUPAC name of 3-[7-(diethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2-dihydro-1,2,4-triazole-3,5-diamine (CID 143719378) is 3-[7-(diethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2-dihydro-1,2,4-triazole-3,5-diamine.
What is the SMILES notation for 3-[7-(diethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2-dihydro-1,2,4-triazole-3,5-diamine?
The canonical SMILES for 3-[7-(diethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2-dihydro-1,2,4-triazole-3,5-diamine is CCN(CC)C1CCc2ccc(C3(N)N=C(N)NN3)cc2CC1.
What is the InChIKey of 3-[7-(diethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2-dihydro-1,2,4-triazole-3,5-diamine?
The InChIKey is SQKOAEREDJNQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N6/c1-3-23(4-2)15-9-6-12-5-8-14(11-13(12)7-10-15)17(19)20-16(18)21-22-17/h5,8,11,15,22H,3-4,6-7,9-10,19H2,1-2H3,(H3,18,20,21).
What are the key properties of 3-[7-(diethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2-dihydro-1,2,4-triazole-3,5-diamine?
3-[7-(diethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2-dihydro-1,2,4-triazole-3,5-diamine has a molecular weight of 316.45 g/mol, XLogP of 0.77, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(diethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2-dihydro-1,2,4-triazole-3,5-diamine is sourced from PubChem (CID 143719378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).