4-chloro-3-(2,2-dimethylpropyl)-2-hexyl-3H-1,2,4-triazole

C13H26ClN3 — CID 87804923

IUPAC4-chloro-3-(2,2-dimethylpropyl)-2-hexyl-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN(Cl)C1CC(C)(C)C
InChIInChI=1S/C13H26ClN3/c1-5-6-7-8-9-17-12(10-13(2,3)4)16(14)11-15-17/h11-12H,5-10H2,1-4H3
InChIKeyXZCKIZIVUBOMBC-UHFFFAOYSA-N
MW259.82 g/mol
LogP4.04
Rot. Bonds6

About 4-chloro-3-(2,2-dimethylpropyl)-2-hexyl-3H-1,2,4-triazole

4-chloro-3-(2,2-dimethylpropyl)-2-hexyl-3H-1,2,4-triazole (PubChem CID 87804923) has the molecular formula C13H26ClN3 and a molecular weight of 259.82 g/mol. Its IUPAC name is 4-chloro-3-(2,2-dimethylpropyl)-2-hexyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name4-chloro-3-(2,2-dimethylpropyl)-2-hexyl-3H-1,2,4-triazole
PubChem CID87804923
Molecular FormulaC13H26ClN3
Molecular Weight259.82 g/mol
Exact Mass259.18
IUPAC Name4-chloro-3-(2,2-dimethylpropyl)-2-hexyl-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN(Cl)C1CC(C)(C)C
InChIInChI=1S/C13H26ClN3/c1-5-6-7-8-9-17-12(10-13(2,3)4)16(14)11-15-17/h11-12H,5-10H2,1-4H3
InChIKeyXZCKIZIVUBOMBC-UHFFFAOYSA-N
XLogP4.04
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.82
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-butyl-4-chloro-3-(2,2-dimethylpropyl)-3H-1,2,4-triazole
CID 87804341
2-butyl-4-chloro-3-propyl-3H-1,2,4-triazole
CID 87804672
3-butyl-4-tert-butyl-2-hexyl-3H-1,2,4-triazole
CID 69383600
2-butyl-4-chloro-3-propan-2-yl-3H-1,2,4-triazole
CID 87803233
4-tert-butyl-3-(2,2-dimethylpropyl)-2-propyl-3H-1,2,4-triazole
CID 69386376
3-chloro-2-hexyl-4-methyl-3H-1,2,4-triazole
CID 69387974
3-butyl-4-fluoro-2-hexyl-3H-1,2,4-triazole
CID 87803672
2-butyl-4-chloro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 87804627
3,4-ditert-butyl-2-hexyl-3H-1,2,4-triazole
CID 69383042
3-tert-butyl-2-hexyl-4-propyl-3H-1,2,4-triazole
CID 69387527
3-chloro-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69385369
2-hexyl-4-propan-2-yl-3-propyl-3H-1,2,4-triazole
CID 69388534

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(2,2-dimethylpropyl)-2-hexyl-3H-1,2,4-triazole?
The IUPAC name of 4-chloro-3-(2,2-dimethylpropyl)-2-hexyl-3H-1,2,4-triazole (CID 87804923) is 4-chloro-3-(2,2-dimethylpropyl)-2-hexyl-3H-1,2,4-triazole.
What is the SMILES notation for 4-chloro-3-(2,2-dimethylpropyl)-2-hexyl-3H-1,2,4-triazole?
The canonical SMILES for 4-chloro-3-(2,2-dimethylpropyl)-2-hexyl-3H-1,2,4-triazole is CCCCCCN1N=CN(Cl)C1CC(C)(C)C.
What is the InChIKey of 4-chloro-3-(2,2-dimethylpropyl)-2-hexyl-3H-1,2,4-triazole?
The InChIKey is XZCKIZIVUBOMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26ClN3/c1-5-6-7-8-9-17-12(10-13(2,3)4)16(14)11-15-17/h11-12H,5-10H2,1-4H3.
What are the key properties of 4-chloro-3-(2,2-dimethylpropyl)-2-hexyl-3H-1,2,4-triazole?
4-chloro-3-(2,2-dimethylpropyl)-2-hexyl-3H-1,2,4-triazole has a molecular weight of 259.82 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(2,2-dimethylpropyl)-2-hexyl-3H-1,2,4-triazole is sourced from PubChem (CID 87804923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).