1-(3-methyltriazol-4-yl)-1,4-diazepane

C8H15N5 — CID 114689941

IUPAC1-(3-methyltriazol-4-yl)-1,4-diazepane
SMILESCn1nncc1N1CCCNCC1
InChIInChI=1S/C8H15N5/c1-12-8(7-10-11-12)13-5-2-3-9-4-6-13/h7,9H,2-6H2,1H3
InChIKeyIASXXALCZBMCQL-UHFFFAOYSA-N
MW181.24 g/mol
LogP-0.39
Rot. Bonds1

About 1-(3-methyltriazol-4-yl)-1,4-diazepane

1-(3-methyltriazol-4-yl)-1,4-diazepane (PubChem CID 114689941) has the molecular formula C8H15N5 and a molecular weight of 181.24 g/mol. Its IUPAC name is 1-(3-methyltriazol-4-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(3-methyltriazol-4-yl)-1,4-diazepane
PubChem CID114689941
Molecular FormulaC8H15N5
Molecular Weight181.24 g/mol
Exact Mass181.13
IUPAC Name1-(3-methyltriazol-4-yl)-1,4-diazepane
SMILESCn1nncc1N1CCCNCC1
InChIInChI=1S/C8H15N5/c1-12-8(7-10-11-12)13-5-2-3-9-4-6-13/h7,9H,2-6H2,1H3
InChIKeyIASXXALCZBMCQL-UHFFFAOYSA-N
XLogP-0.39
TPSA45.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 5-0.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-bromoethyl)-4-(3-methyltriazol-4-yl)piperazine
CID 130487114
[1-(3-methyltriazol-4-yl)piperidin-4-yl]methanamine
CID 130486423
1-(3-phenyltriazol-4-yl)piperazine
CID 59511215
1-(5-methylpyridazin-3-yl)-1,4-diazepane
CID 106549205
1-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
CID 102797197
1-(2,3,5,6-tetrachloro-4-pyridinyl)-1,4-diazepane
CID 4662988
7-(1,4-diazepan-1-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine
CID 43517134
1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
CID 102796987
2-(1,4-diazepan-1-yl)-1-methylbenzimidazole
CID 22636344
2-(1,4-diazepan-1-yl)-4-propan-2-yl-1H-benzimidazole
CID 84637470
1-(6-chloro-2-methylpyrimidin-4-yl)-1,4-diazepane
CID 121204773
7-(1,4-diazepan-1-yl)-1-methyl-2,3,4,5-tetrahydropyrido[2,3-b][1,4]diazepine
CID 144746657

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyltriazol-4-yl)-1,4-diazepane?
The IUPAC name of 1-(3-methyltriazol-4-yl)-1,4-diazepane (CID 114689941) is 1-(3-methyltriazol-4-yl)-1,4-diazepane.
What is the SMILES notation for 1-(3-methyltriazol-4-yl)-1,4-diazepane?
The canonical SMILES for 1-(3-methyltriazol-4-yl)-1,4-diazepane is Cn1nncc1N1CCCNCC1.
What is the InChIKey of 1-(3-methyltriazol-4-yl)-1,4-diazepane?
The InChIKey is IASXXALCZBMCQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15N5/c1-12-8(7-10-11-12)13-5-2-3-9-4-6-13/h7,9H,2-6H2,1H3.
What are the key properties of 1-(3-methyltriazol-4-yl)-1,4-diazepane?
1-(3-methyltriazol-4-yl)-1,4-diazepane has a molecular weight of 181.24 g/mol, XLogP of -0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyltriazol-4-yl)-1,4-diazepane is sourced from PubChem (CID 114689941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).