3-chloro-2-hexyl-4-methyl-3H-1,2,4-triazole

C9H18ClN3 — CID 69387974

IUPAC3-chloro-2-hexyl-4-methyl-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN(C)C1Cl
InChIInChI=1S/C9H18ClN3/c1-3-4-5-6-7-13-9(10)12(2)8-11-13/h8-9H,3-7H2,1-2H3
InChIKeyUNKWXXNFNXKDMB-UHFFFAOYSA-N
MW203.72 g/mol
LogP2.28
Rot. Bonds5

About 3-chloro-2-hexyl-4-methyl-3H-1,2,4-triazole

3-chloro-2-hexyl-4-methyl-3H-1,2,4-triazole (PubChem CID 69387974) has the molecular formula C9H18ClN3 and a molecular weight of 203.72 g/mol. Its IUPAC name is 3-chloro-2-hexyl-4-methyl-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-chloro-2-hexyl-4-methyl-3H-1,2,4-triazole
PubChem CID69387974
Molecular FormulaC9H18ClN3
Molecular Weight203.72 g/mol
Exact Mass203.12
IUPAC Name3-chloro-2-hexyl-4-methyl-3H-1,2,4-triazole
SMILESCCCCCCN1N=CN(C)C1Cl
InChIInChI=1S/C9H18ClN3/c1-3-4-5-6-7-13-9(10)12(2)8-11-13/h8-9H,3-7H2,1-2H3
InChIKeyUNKWXXNFNXKDMB-UHFFFAOYSA-N
XLogP2.28
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.72
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-4-methyl-2-propyl-3H-1,2,4-triazole
CID 69386693
3-chloro-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69385369
3-bromo-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69386199
4-chloro-3-(2,2-dimethylpropyl)-2-hexyl-3H-1,2,4-triazole
CID 87804923
4-ethyl-2-hexyl-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 69386023
3-chloro-2,4-dipropyl-3H-1,2,4-triazole
CID 69383310
3-butyl-4-fluoro-2-hexyl-3H-1,2,4-triazole
CID 87803672
2-butyl-3-tert-butyl-4-methyl-3H-1,2,4-triazole
CID 69385535
2-hexyl-4-propan-2-yl-3-propyl-3H-1,2,4-triazole
CID 69388534
3-tert-butyl-2-hexyl-4-propyl-3H-1,2,4-triazole
CID 69387527
3,4-ditert-butyl-2-hexyl-3H-1,2,4-triazole
CID 69383042
3-butyl-4-tert-butyl-2-hexyl-3H-1,2,4-triazole
CID 69383600

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-hexyl-4-methyl-3H-1,2,4-triazole?
The IUPAC name of 3-chloro-2-hexyl-4-methyl-3H-1,2,4-triazole (CID 69387974) is 3-chloro-2-hexyl-4-methyl-3H-1,2,4-triazole.
What is the SMILES notation for 3-chloro-2-hexyl-4-methyl-3H-1,2,4-triazole?
The canonical SMILES for 3-chloro-2-hexyl-4-methyl-3H-1,2,4-triazole is CCCCCCN1N=CN(C)C1Cl.
What is the InChIKey of 3-chloro-2-hexyl-4-methyl-3H-1,2,4-triazole?
The InChIKey is UNKWXXNFNXKDMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18ClN3/c1-3-4-5-6-7-13-9(10)12(2)8-11-13/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-chloro-2-hexyl-4-methyl-3H-1,2,4-triazole?
3-chloro-2-hexyl-4-methyl-3H-1,2,4-triazole has a molecular weight of 203.72 g/mol, XLogP of 2.28, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-hexyl-4-methyl-3H-1,2,4-triazole is sourced from PubChem (CID 69387974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).