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

C13H22N4 — CID 42166790

IUPAC3-methyl-7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCc1nnc2n1CCN(C/C=C/C(C)C)CC2
InChIInChI=1S/C13H22N4/c1-11(2)5-4-7-16-8-6-13-15-14-12(3)17(13)10-9-16/h4-5,11H,6-10H2,1-3H3/b5-4+
InChIKeyNIBFCHILZKEPQI-SNAWJCMRSA-N
MW234.35 g/mol
LogP1.66
Rot. Bonds3

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

3-methyl-7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (PubChem CID 42166790) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 3-methyl-7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.

Molecular Properties

Compound Name3-methyl-7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
PubChem CID42166790
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name3-methyl-7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
SMILESCc1nnc2n1CCN(C/C=C/C(C)C)CC2
InChIInChI=1S/C13H22N4/c1-11(2)5-4-7-16-8-6-13-15-14-12(3)17(13)10-9-16/h4-5,11H,6-10H2,1-3H3/b5-4+
InChIKeyNIBFCHILZKEPQI-SNAWJCMRSA-N
XLogP1.66
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 51.66
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

N-[[7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]acetamide
CID 126463554
7-[(2S)-2,6-dimethylhept-5-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine
CID 42237987
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-(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-[(4,5-dimethyl-4H-1,2,4-triazol-3-yl)methyl]-1,2,3,6-tetrahydropyridine
CID 171327909

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The IUPAC name of 3-methyl-7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine (CID 42166790) is 3-methyl-7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine.
What is the SMILES notation for 3-methyl-7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The canonical SMILES for 3-methyl-7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is Cc1nnc2n1CCN(C/C=C/C(C)C)CC2.
What is the InChIKey of 3-methyl-7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
The InChIKey is NIBFCHILZKEPQI-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H22N4/c1-11(2)5-4-7-16-8-6-13-15-14-12(3)17(13)10-9-16/h4-5,11H,6-10H2,1-3H3/b5-4+.
What are the key properties of 3-methyl-7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine?
3-methyl-7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine has a molecular weight of 234.35 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[(E)-4-methylpent-2-enyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepine is sourced from PubChem (CID 42166790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).