5-(cyclohexen-1-ylmethyl)-3-cyclopropyl-1H-1,2,4-triazole

C12H17N3 — CID 50949396

IUPAC5-(cyclohexen-1-ylmethyl)-3-cyclopropyl-1H-1,2,4-triazole
SMILESC1=C(Cc2nc(C3CC3)n[nH]2)CCCC1
InChIInChI=1S/C12H17N3/c1-2-4-9(5-3-1)8-11-13-12(15-14-11)10-6-7-10/h4,10H,1-3,5-8H2,(H,13,14,15)
InChIKeyKNSYXMHWMSPIDU-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.72
Rot. Bonds3

About 5-(cyclohexen-1-ylmethyl)-3-cyclopropyl-1H-1,2,4-triazole

5-(cyclohexen-1-ylmethyl)-3-cyclopropyl-1H-1,2,4-triazole (PubChem CID 50949396) has the molecular formula C12H17N3 and a molecular weight of 203.29 g/mol. Its IUPAC name is 5-(cyclohexen-1-ylmethyl)-3-cyclopropyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(cyclohexen-1-ylmethyl)-3-cyclopropyl-1H-1,2,4-triazole
PubChem CID50949396
Molecular FormulaC12H17N3
Molecular Weight203.29 g/mol
Exact Mass203.14
IUPAC Name5-(cyclohexen-1-ylmethyl)-3-cyclopropyl-1H-1,2,4-triazole
SMILESC1=C(Cc2nc(C3CC3)n[nH]2)CCCC1
InChIInChI=1S/C12H17N3/c1-2-4-9(5-3-1)8-11-13-12(15-14-11)10-6-7-10/h4,10H,1-3,5-8H2,(H,13,14,15)
InChIKeyKNSYXMHWMSPIDU-UHFFFAOYSA-N
XLogP2.72
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.72
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-(Heptadec-8-enyl)-1h-1,2,4-triazol-3-amine
CID 72739062
5-(Heptadec-8,11-dienyl)-1h-1,2,4-triazol-3-amine
CID 168268284
3-(1-cyclohexenyl)-5-(trifluoromethyl)-4H-[1,2,4]triazole
CID 13902214
5-[(E)-heptadec-8-enyl]-1H-1,2,4-triazol-3-amine
CID 14767756
5-[(Z)-heptadec-8-enyl]-1H-1,2,4-triazol-3-amine
CID 14767757
5-[(Z)-octadec-9-enyl]-1H-1,2,4-triazol-3-amine
CID 44603845
5-octadec-9-enyl-1H-1,2,4-triazol-3-amine
CID 54464947
3-(3-ethenylpent-3-enyl)-5-methyl-1H-1,2,4-triazole
CID 123155201
ethene;5-methyl-3-[(2Z)-2-[(Z)-prop-1-enyl]penta-2,4-dienyl]-1H-1,2,4-triazole
CID 143262809
5-methyl-3-(4-methylidenecyclohexyl)-1H-1,2,4-triazole
CID 145579752
5-methyl-3-[(2E)-4-methylhepta-2,6-dien-3-yl]-1H-1,2,4-triazole
CID 146210947
3-(cyclohexa-1,5-dien-1-ylmethyl)-5-methyl-1H-1,2,4-triazole
CID 153609714

Frequently Asked Questions

What is the IUPAC name of 5-(cyclohexen-1-ylmethyl)-3-cyclopropyl-1H-1,2,4-triazole?
The IUPAC name of 5-(cyclohexen-1-ylmethyl)-3-cyclopropyl-1H-1,2,4-triazole (CID 50949396) is 5-(cyclohexen-1-ylmethyl)-3-cyclopropyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-(cyclohexen-1-ylmethyl)-3-cyclopropyl-1H-1,2,4-triazole?
The canonical SMILES for 5-(cyclohexen-1-ylmethyl)-3-cyclopropyl-1H-1,2,4-triazole is C1=C(Cc2nc(C3CC3)n[nH]2)CCCC1.
What is the InChIKey of 5-(cyclohexen-1-ylmethyl)-3-cyclopropyl-1H-1,2,4-triazole?
The InChIKey is KNSYXMHWMSPIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3/c1-2-4-9(5-3-1)8-11-13-12(15-14-11)10-6-7-10/h4,10H,1-3,5-8H2,(H,13,14,15).
What are the key properties of 5-(cyclohexen-1-ylmethyl)-3-cyclopropyl-1H-1,2,4-triazole?
5-(cyclohexen-1-ylmethyl)-3-cyclopropyl-1H-1,2,4-triazole has a molecular weight of 203.29 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclohexen-1-ylmethyl)-3-cyclopropyl-1H-1,2,4-triazole is sourced from PubChem (CID 50949396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).