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

C15H24N6 — CID 154514770

IUPAC3-[(7S)-7-(dimethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2-dihydro-1,2,4-triazole-3,5-diamine
SMILESCN(C)[C@H]1CCc2ccc(C3(N)N=C(N)NN3)cc2CC1
InChIInChI=1S/C15H24N6/c1-21(2)13-7-4-10-3-6-12(9-11(10)5-8-13)15(17)18-14(16)19-20-15/h3,6,9,13,20H,4-5,7-8,17H2,1-2H3,(H3,16,18,19)/t13-,15?/m0/s1
InChIKeyFGGLRQCKYILASQ-CFMCSPIPSA-N
MW288.40 g/mol
LogP-0.01
Rot. Bonds2

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

3-[(7S)-7-(dimethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2-dihydro-1,2,4-triazole-3,5-diamine (PubChem CID 154514770) has the molecular formula C15H24N6 and a molecular weight of 288.40 g/mol. Its IUPAC name is 3-[(7S)-7-(dimethylamino)-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-[(7S)-7-(dimethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2-dihydro-1,2,4-triazole-3,5-diamine
PubChem CID154514770
Molecular FormulaC15H24N6
Molecular Weight288.40 g/mol
Exact Mass288.21
IUPAC Name3-[(7S)-7-(dimethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2-dihydro-1,2,4-triazole-3,5-diamine
SMILESCN(C)[C@H]1CCc2ccc(C3(N)N=C(N)NN3)cc2CC1
InChIInChI=1S/C15H24N6/c1-21(2)13-7-4-10-3-6-12(9-11(10)5-8-13)15(17)18-14(16)19-20-15/h3,6,9,13,20H,4-5,7-8,17H2,1-2H3,(H3,16,18,19)/t13-,15?/m0/s1
InChIKeyFGGLRQCKYILASQ-CFMCSPIPSA-N
XLogP-0.01
TPSA91.70 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 5-0.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[(7S)-7-(dimethylamino)-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-[(7S)-7-(dimethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2-dihydro-1,2,4-triazole-3,5-diamine (CID 154514770) is 3-[(7S)-7-(dimethylamino)-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-[(7S)-7-(dimethylamino)-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-[(7S)-7-(dimethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2-dihydro-1,2,4-triazole-3,5-diamine is CN(C)[C@H]1CCc2ccc(C3(N)N=C(N)NN3)cc2CC1.
What is the InChIKey of 3-[(7S)-7-(dimethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2-dihydro-1,2,4-triazole-3,5-diamine?
The InChIKey is FGGLRQCKYILASQ-CFMCSPIPSA-N. The full InChI is InChI=1S/C15H24N6/c1-21(2)13-7-4-10-3-6-12(9-11(10)5-8-13)15(17)18-14(16)19-20-15/h3,6,9,13,20H,4-5,7-8,17H2,1-2H3,(H3,16,18,19)/t13-,15?/m0/s1.
What are the key properties of 3-[(7S)-7-(dimethylamino)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]-1,2-dihydro-1,2,4-triazole-3,5-diamine?
3-[(7S)-7-(dimethylamino)-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 288.40 g/mol, XLogP of -0.01, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7S)-7-(dimethylamino)-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 154514770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).