5-cyclohept-4-en-1-yl-1H-1,2,4-triazole

C9H13N3 — CID 142256716

IUPAC5-cyclohept-4-en-1-yl-1H-1,2,4-triazole
SMILESC1=CCCC(c2ncn[nH]2)CC1
InChIInChI=1S/C9H13N3/c1-2-4-6-8(5-3-1)9-10-7-11-12-9/h1-2,7-8H,3-6H2,(H,10,11,12)
InChIKeyZPWSTRKPJLRJCX-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.02
Rot. Bonds1

About 5-cyclohept-4-en-1-yl-1H-1,2,4-triazole

5-cyclohept-4-en-1-yl-1H-1,2,4-triazole (PubChem CID 142256716) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 5-cyclohept-4-en-1-yl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-cyclohept-4-en-1-yl-1H-1,2,4-triazole
PubChem CID142256716
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name5-cyclohept-4-en-1-yl-1H-1,2,4-triazole
SMILESC1=CCCC(c2ncn[nH]2)CC1
InChIInChI=1S/C9H13N3/c1-2-4-6-8(5-3-1)9-10-7-11-12-9/h1-2,7-8H,3-6H2,(H,10,11,12)
InChIKeyZPWSTRKPJLRJCX-UHFFFAOYSA-N
XLogP2.02
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.22
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-octadec-9-enyl-1H-1,2,4-triazole
CID 53678264
5-[(5,5-dimethyl-2-non-1-enylcyclohexyl)methyl]-1H-1,2,4-triazole
CID 67805125
5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazole
CID 67896261
5-cyclohexa-2,4-dien-1-yl-1H-1,2,4-triazole
CID 69763244
1-(1-(1,2,4-Triazolyl)ethyl]benzonitrile
CID 86744430
5-(2-methylidenecyclohexyl)-1H-1,2,4-triazole
CID 90830854
5-pent-3-enyl-1H-1,2,4-triazole
CID 90974039
5-cyclohex-3-en-1-yl-1H-1,2,4-triazole
CID 91374929
5-cyclohex-2-en-1-yl-1H-1,2,4-triazole
CID 91378833
5-(1,2,3,4,5,6-hexahydroinden-3a-yl)-1H-1,2,4-triazole
CID 118342608
[(1R,5S,6S)-3-ethyl-6-(1H-1,2,4-triazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine
CID 122659356
[3-ethyl-6-(1H-1,2,4-triazol-5-ylmethyl)-6-bicyclo[3.2.0]hept-3-enyl]methanamine
CID 122659357

Frequently Asked Questions

What is the IUPAC name of 5-cyclohept-4-en-1-yl-1H-1,2,4-triazole?
The IUPAC name of 5-cyclohept-4-en-1-yl-1H-1,2,4-triazole (CID 142256716) is 5-cyclohept-4-en-1-yl-1H-1,2,4-triazole.
What is the SMILES notation for 5-cyclohept-4-en-1-yl-1H-1,2,4-triazole?
The canonical SMILES for 5-cyclohept-4-en-1-yl-1H-1,2,4-triazole is C1=CCCC(c2ncn[nH]2)CC1.
What is the InChIKey of 5-cyclohept-4-en-1-yl-1H-1,2,4-triazole?
The InChIKey is ZPWSTRKPJLRJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-2-4-6-8(5-3-1)9-10-7-11-12-9/h1-2,7-8H,3-6H2,(H,10,11,12).
What are the key properties of 5-cyclohept-4-en-1-yl-1H-1,2,4-triazole?
5-cyclohept-4-en-1-yl-1H-1,2,4-triazole has a molecular weight of 163.22 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohept-4-en-1-yl-1H-1,2,4-triazole is sourced from PubChem (CID 142256716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).