7-[(2S)-2,6-dimethylhept-5-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

C15H26N4 — CID 42237987

IUPAC7-[(2S)-2,6-dimethylhept-5-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCC(C)=CCC[C@H](C)CN1CCc2nncn2CC1
InChIInChI=1S/C15H26N4/c1-13(2)5-4-6-14(3)11-18-8-7-15-17-16-12-19(15)10-9-18/h5,12,14H,4,6-11H2,1-3H3/t14-/m0/s1
InChIKeyKLIMHZJCOYNFPG-AWEZNQCLSA-N
MW262.40 g/mol
LogP2.52
Rot. Bonds5

About 7-[(2S)-2,6-dimethylhept-5-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine

7-[(2S)-2,6-dimethylhept-5-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 42237987) has the molecular formula C15H26N4 and a molecular weight of 262.40 g/mol. Its IUPAC name is 7-[(2S)-2,6-dimethylhept-5-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name7-[(2S)-2,6-dimethylhept-5-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID42237987
Molecular FormulaC15H26N4
Molecular Weight262.40 g/mol
Exact Mass262.22
IUPAC Name7-[(2S)-2,6-dimethylhept-5-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCC(C)=CCC[C@H](C)CN1CCc2nncn2CC1
InChIInChI=1S/C15H26N4/c1-13(2)5-4-6-14(3)11-18-8-7-15-17-16-12-19(15)10-9-18/h5,12,14H,4,6-11H2,1-3H3/t14-/m0/s1
InChIKeyKLIMHZJCOYNFPG-AWEZNQCLSA-N
XLogP2.52
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

7-{[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]methyl}-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 42418690
3-methyl-7-[(2E)-4-methyl-2-penten-1-yl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 42166790
7-[(2R)-2,6-dimethylhept-5-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 42237990
7-[(2S)-2,6-dimethylhept-5-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 42320639
7-[(2R)-2,6-dimethylhept-5-enyl]-3-propan-2-yl-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 42320646
7-[[(4S)-4-prop-1-en-2-ylcyclohexen-1-yl]methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 42449719
7-(2,6-dimethyl-5-hepten-1-yl)-3-isopropyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 45170670
7-(2,6-dimethyl-5-hepten-1-yl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 45188693
3-Methyl-7-(4-methylpent-2-enyl)-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 74780417
1-[(4S)-4-isopropenylcyclohex-1-en-1-yl]-N-methyl-N-[(4-methyl-4H-1,2,4-triazol-3-yl)methyl]methanamine
CID 129612212

Frequently Asked Questions

What is the IUPAC name of 7-[(2S)-2,6-dimethylhept-5-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 7-[(2S)-2,6-dimethylhept-5-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 42237987) is 7-[(2S)-2,6-dimethylhept-5-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 7-[(2S)-2,6-dimethylhept-5-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 7-[(2S)-2,6-dimethylhept-5-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is CC(C)=CCC[C@H](C)CN1CCc2nncn2CC1.
What is the InChIKey of 7-[(2S)-2,6-dimethylhept-5-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is KLIMHZJCOYNFPG-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H26N4/c1-13(2)5-4-6-14(3)11-18-8-7-15-17-16-12-19(15)10-9-18/h5,12,14H,4,6-11H2,1-3H3/t14-/m0/s1.
What are the key properties of 7-[(2S)-2,6-dimethylhept-5-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
7-[(2S)-2,6-dimethylhept-5-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 262.40 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(2S)-2,6-dimethylhept-5-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 42237987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).