3-cyclohexyl-5-nonyl-1H-1,2,4-triazole

C17H31N3 — CID 65427882

IUPAC3-cyclohexyl-5-nonyl-1H-1,2,4-triazole
SMILESCCCCCCCCCc1nc(C2CCCCC2)n[nH]1
InChIInChI=1S/C17H31N3/c1-2-3-4-5-6-7-11-14-16-18-17(20-19-16)15-12-9-8-10-13-15/h15H,2-14H2,1H3,(H,18,19,20)
InChIKeyYXRUZPNSAMANIP-UHFFFAOYSA-N
MW277.46 g/mol
LogP5.15
Rot. Bonds9

About 3-cyclohexyl-5-nonyl-1H-1,2,4-triazole

3-cyclohexyl-5-nonyl-1H-1,2,4-triazole (PubChem CID 65427882) has the molecular formula C17H31N3 and a molecular weight of 277.46 g/mol. Its IUPAC name is 3-cyclohexyl-5-nonyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name3-cyclohexyl-5-nonyl-1H-1,2,4-triazole
PubChem CID65427882
Molecular FormulaC17H31N3
Molecular Weight277.46 g/mol
Exact Mass277.25
IUPAC Name3-cyclohexyl-5-nonyl-1H-1,2,4-triazole
SMILESCCCCCCCCCc1nc(C2CCCCC2)n[nH]1
InChIInChI=1S/C17H31N3/c1-2-3-4-5-6-7-11-14-16-18-17(20-19-16)15-12-9-8-10-13-15/h15H,2-14H2,1H3,(H,18,19,20)
InChIKeyYXRUZPNSAMANIP-UHFFFAOYSA-N
XLogP5.15
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500277.46
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(3-cyclopentyl-1H-1,2,4-triazol-5-yl)pentanoic acid
CID 61345746
3-(3-cyclopentyl-1H-1,2,4-triazol-5-yl)-N-propan-2-ylpropan-1-amine
CID 61338736
(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methanol
CID 61338898
3-[(1R)-2,2-dimethylcyclopropyl]-5-pentyl-1H-1,2,4-triazole
CID 142057856
5-(cyclobutylmethyl)-3-cyclohexyl-1H-1,2,4-triazole
CID 103164429
3-cyclohexyl-5-(methoxymethyl)-1H-1,2,4-triazole
CID 61337738
3-cyclohexyl-5-(2-methylpropyl)-1H-1,2,4-triazole
CID 61337747
3-(5-propyl-1H-1,2,4-triazol-3-yl)cyclohexan-1-amine
CID 63044245
3-cyclohexyl-5-(2-phenylethyl)-1H-1,2,4-triazole
CID 61338132
3-cyclohexyl-5-(propan-2-yloxymethyl)-1H-1,2,4-triazole
CID 112602960
4-[(3-cyclohexyl-1H-1,2,4-triazol-5-yl)methyl]piperidine
CID 79606608
5-propyl-3-(thian-2-yl)-1H-1,2,4-triazole
CID 80596502

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-5-nonyl-1H-1,2,4-triazole?
The IUPAC name of 3-cyclohexyl-5-nonyl-1H-1,2,4-triazole (CID 65427882) is 3-cyclohexyl-5-nonyl-1H-1,2,4-triazole.
What is the SMILES notation for 3-cyclohexyl-5-nonyl-1H-1,2,4-triazole?
The canonical SMILES for 3-cyclohexyl-5-nonyl-1H-1,2,4-triazole is CCCCCCCCCc1nc(C2CCCCC2)n[nH]1.
What is the InChIKey of 3-cyclohexyl-5-nonyl-1H-1,2,4-triazole?
The InChIKey is YXRUZPNSAMANIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3/c1-2-3-4-5-6-7-11-14-16-18-17(20-19-16)15-12-9-8-10-13-15/h15H,2-14H2,1H3,(H,18,19,20).
What are the key properties of 3-cyclohexyl-5-nonyl-1H-1,2,4-triazole?
3-cyclohexyl-5-nonyl-1H-1,2,4-triazole has a molecular weight of 277.46 g/mol, XLogP of 5.15, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-5-nonyl-1H-1,2,4-triazole is sourced from PubChem (CID 65427882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).