5-(2-methylidenecyclohexyl)-1H-1,2,4-triazole

C9H13N3 — CID 90830854

IUPAC5-(2-methylidenecyclohexyl)-1H-1,2,4-triazole
SMILESC=C1CCCCC1c1ncn[nH]1
InChIInChI=1S/C9H13N3/c1-7-4-2-3-5-8(7)9-10-6-11-12-9/h6,8H,1-5H2,(H,10,11,12)
InChIKeySKUZQFBDATWXQA-UHFFFAOYSA-N
MW163.22 g/mol
LogP2.02
Rot. Bonds1

About 5-(2-methylidenecyclohexyl)-1H-1,2,4-triazole

5-(2-methylidenecyclohexyl)-1H-1,2,4-triazole (PubChem CID 90830854) has the molecular formula C9H13N3 and a molecular weight of 163.22 g/mol. Its IUPAC name is 5-(2-methylidenecyclohexyl)-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-methylidenecyclohexyl)-1H-1,2,4-triazole
PubChem CID90830854
Molecular FormulaC9H13N3
Molecular Weight163.22 g/mol
Exact Mass163.11
IUPAC Name5-(2-methylidenecyclohexyl)-1H-1,2,4-triazole
SMILESC=C1CCCCC1c1ncn[nH]1
InChIInChI=1S/C9H13N3/c1-7-4-2-3-5-8(7)9-10-6-11-12-9/h6,8H,1-5H2,(H,10,11,12)
InChIKeySKUZQFBDATWXQA-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-(4,4-difluorocyclohexyl)-1H-1,2,4-triazole
CID 157021514
5-cyclohexyl-1H-1,2,4-triazole
CID 19067940
5-(4-methylcyclohexyl)-1H-1,2,4-triazole
CID 68071054
5-(4-methylpentyl)-1H-1,2,4-triazole
CID 89817366
5-hexan-3-yl-1H-1,2,4-triazole
CID 91053928
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
5-(cyclopentylmethyl)-1H-1,2,4-triazole
CID 118564350
5-(cyclohexylmethyl)-1H-1,2,4-triazole
CID 118564354
5-(2-cyclopentylethyl)-1H-1,2,4-triazole
CID 118564357
5-[(2R)-hexan-2-yl]-1H-1,2,4-triazole
CID 122599034

Frequently Asked Questions

What is the IUPAC name of 5-(2-methylidenecyclohexyl)-1H-1,2,4-triazole?
The IUPAC name of 5-(2-methylidenecyclohexyl)-1H-1,2,4-triazole (CID 90830854) is 5-(2-methylidenecyclohexyl)-1H-1,2,4-triazole.
What is the SMILES notation for 5-(2-methylidenecyclohexyl)-1H-1,2,4-triazole?
The canonical SMILES for 5-(2-methylidenecyclohexyl)-1H-1,2,4-triazole is C=C1CCCCC1c1ncn[nH]1.
What is the InChIKey of 5-(2-methylidenecyclohexyl)-1H-1,2,4-triazole?
The InChIKey is SKUZQFBDATWXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3/c1-7-4-2-3-5-8(7)9-10-6-11-12-9/h6,8H,1-5H2,(H,10,11,12).
What are the key properties of 5-(2-methylidenecyclohexyl)-1H-1,2,4-triazole?
5-(2-methylidenecyclohexyl)-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-(2-methylidenecyclohexyl)-1H-1,2,4-triazole is sourced from PubChem (CID 90830854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).