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

C11H22ClN3 — CID 87804341

IUPAC2-butyl-4-chloro-3-(2,2-dimethylpropyl)-3H-1,2,4-triazole
SMILESCCCCN1N=CN(Cl)C1CC(C)(C)C
InChIInChI=1S/C11H22ClN3/c1-5-6-7-15-10(8-11(2,3)4)14(12)9-13-15/h9-10H,5-8H2,1-4H3
InChIKeyGDCAEWYSFRUXHX-UHFFFAOYSA-N
MW231.77 g/mol
LogP3.26
Rot. Bonds4

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

2-butyl-4-chloro-3-(2,2-dimethylpropyl)-3H-1,2,4-triazole (PubChem CID 87804341) has the molecular formula C11H22ClN3 and a molecular weight of 231.77 g/mol. Its IUPAC name is 2-butyl-4-chloro-3-(2,2-dimethylpropyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name2-butyl-4-chloro-3-(2,2-dimethylpropyl)-3H-1,2,4-triazole
PubChem CID87804341
Molecular FormulaC11H22ClN3
Molecular Weight231.77 g/mol
Exact Mass231.15
IUPAC Name2-butyl-4-chloro-3-(2,2-dimethylpropyl)-3H-1,2,4-triazole
SMILESCCCCN1N=CN(Cl)C1CC(C)(C)C
InChIInChI=1S/C11H22ClN3/c1-5-6-7-15-10(8-11(2,3)4)14(12)9-13-15/h9-10H,5-8H2,1-4H3
InChIKeyGDCAEWYSFRUXHX-UHFFFAOYSA-N
XLogP3.26
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-3-(2,2-dimethylpropyl)-2-hexyl-3H-1,2,4-triazole
CID 87804923
2-butyl-4-chloro-3-propyl-3H-1,2,4-triazole
CID 87804672
2-butyl-4-chloro-3-propan-2-yl-3H-1,2,4-triazole
CID 87803233
2-butyl-4-chloro-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 87804627
4-tert-butyl-3-(2,2-dimethylpropyl)-2-propyl-3H-1,2,4-triazole
CID 69386376
2-butyl-4-chloro-3-nitro-3H-1,2,4-triazole
CID 87805097
2-butyl-3-tert-butyl-4-methyl-3H-1,2,4-triazole
CID 69385535
3-bromo-2-butyl-4-(2,2-dimethylpropyl)-3H-1,2,4-triazole
CID 69383253
3-(2,2-dimethylpropyl)-4-nitro-2-propyl-3H-1,2,4-triazole
CID 69384600
2-butyl-4-(2,2-dimethylpropyl)-3-(1,1,2,2,2-pentachloroethyl)-3H-1,2,4-triazole
CID 69381652
2,4-dibutyl-3-tert-butyl-3H-1,2,4-triazole
CID 69382894
2-butyl-3-ethyl-4-propan-2-yl-3H-1,2,4-triazole
CID 69387208

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-chloro-3-(2,2-dimethylpropyl)-3H-1,2,4-triazole?
The IUPAC name of 2-butyl-4-chloro-3-(2,2-dimethylpropyl)-3H-1,2,4-triazole (CID 87804341) is 2-butyl-4-chloro-3-(2,2-dimethylpropyl)-3H-1,2,4-triazole.
What is the SMILES notation for 2-butyl-4-chloro-3-(2,2-dimethylpropyl)-3H-1,2,4-triazole?
The canonical SMILES for 2-butyl-4-chloro-3-(2,2-dimethylpropyl)-3H-1,2,4-triazole is CCCCN1N=CN(Cl)C1CC(C)(C)C.
What is the InChIKey of 2-butyl-4-chloro-3-(2,2-dimethylpropyl)-3H-1,2,4-triazole?
The InChIKey is GDCAEWYSFRUXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22ClN3/c1-5-6-7-15-10(8-11(2,3)4)14(12)9-13-15/h9-10H,5-8H2,1-4H3.
What are the key properties of 2-butyl-4-chloro-3-(2,2-dimethylpropyl)-3H-1,2,4-triazole?
2-butyl-4-chloro-3-(2,2-dimethylpropyl)-3H-1,2,4-triazole has a molecular weight of 231.77 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-chloro-3-(2,2-dimethylpropyl)-3H-1,2,4-triazole is sourced from PubChem (CID 87804341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).