1-[5-(7-bicyclo[4.1.0]heptanyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane

C14H23N5 — CID 102796960

IUPAC1-[5-(7-bicyclo[4.1.0]heptanyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
SMILESC1CCC2C(C1)C2c1nc(N2CCCNCC2)n[nH]1
InChIInChI=1S/C14H23N5/c1-2-5-11-10(4-1)12(11)13-16-14(18-17-13)19-8-3-6-15-7-9-19/h10-12,15H,1-9H2,(H,16,17,18)
InChIKeyMTOYCHXQDAKNQM-UHFFFAOYSA-N
MW261.37 g/mol
LogP1.51
Rot. Bonds2

About 1-[5-(7-bicyclo[4.1.0]heptanyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane

1-[5-(7-bicyclo[4.1.0]heptanyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane (PubChem CID 102796960) has the molecular formula C14H23N5 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-[5-(7-bicyclo[4.1.0]heptanyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-[5-(7-bicyclo[4.1.0]heptanyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
PubChem CID102796960
Molecular FormulaC14H23N5
Molecular Weight261.37 g/mol
Exact Mass261.20
IUPAC Name1-[5-(7-bicyclo[4.1.0]heptanyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
SMILESC1CCC2C(C1)C2c1nc(N2CCCNCC2)n[nH]1
InChIInChI=1S/C14H23N5/c1-2-5-11-10(4-1)12(11)13-16-14(18-17-13)19-8-3-6-15-7-9-19/h10-12,15H,1-9H2,(H,16,17,18)
InChIKeyMTOYCHXQDAKNQM-UHFFFAOYSA-N
XLogP1.51
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[5-(7-bicyclo[4.1.0]heptanyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane with MolForge

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Related Compounds

1-[5-(3-methyloxolan-2-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
CID 102797210
3-(3-piperazin-1-yl-1H-1,2,4-triazol-5-yl)cyclobutan-1-ol
CID 102792781
1-[5-(cyclohexylmethyl)-1H-1,2,4-triazol-3-yl]piperazine
CID 102792902
1-[5-(3,5-dichlorophenyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
CID 102796950
1-[5-(2,5-dimethylpyrazol-3-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
CID 102796987
1-(5-pyridazin-4-yl-1H-1,2,4-triazol-3-yl)-1,4-diazepane
CID 102797043
(3S)-1-(5-cycloheptyl-1H-1,2,4-triazol-3-yl)-3-methylpiperazine
CID 102797916
2-piperazin-1-yl-4,6-di(piperidin-1-yl)-1,3,5-triazine
CID 655485
1-[5-(1-methylimidazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
CID 107971927
1-[5-(1-methylpyrazol-4-yl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane
CID 102797197
5-[3-(1,4-diazepan-1-yl)-1H-1,2,4-triazol-5-yl]-2-methyl-1H-pyridin-4-one
CID 136812257
1-(2,3,5,6-tetrachloro-4-pyridinyl)-1,4-diazepane
CID 4662988

Frequently Asked Questions

What is the IUPAC name of 1-[5-(7-bicyclo[4.1.0]heptanyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane?
The IUPAC name of 1-[5-(7-bicyclo[4.1.0]heptanyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane (CID 102796960) is 1-[5-(7-bicyclo[4.1.0]heptanyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane.
What is the SMILES notation for 1-[5-(7-bicyclo[4.1.0]heptanyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane?
The canonical SMILES for 1-[5-(7-bicyclo[4.1.0]heptanyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane is C1CCC2C(C1)C2c1nc(N2CCCNCC2)n[nH]1.
What is the InChIKey of 1-[5-(7-bicyclo[4.1.0]heptanyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane?
The InChIKey is MTOYCHXQDAKNQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5/c1-2-5-11-10(4-1)12(11)13-16-14(18-17-13)19-8-3-6-15-7-9-19/h10-12,15H,1-9H2,(H,16,17,18).
What are the key properties of 1-[5-(7-bicyclo[4.1.0]heptanyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane?
1-[5-(7-bicyclo[4.1.0]heptanyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane has a molecular weight of 261.37 g/mol, XLogP of 1.51, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(7-bicyclo[4.1.0]heptanyl)-1H-1,2,4-triazol-3-yl]-1,4-diazepane is sourced from PubChem (CID 102796960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).