3-propan-2-yl-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole

C9H16Cl3N3 — CID 69404445

IUPAC3-propan-2-yl-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
SMILESCCCN1N=CN(C(Cl)(Cl)Cl)C1C(C)C
InChIInChI=1S/C9H16Cl3N3/c1-4-5-15-8(7(2)3)14(6-13-15)9(10,11)12/h6-8H,4-5H2,1-3H3
InChIKeyOEFMWJXWICNAGA-UHFFFAOYSA-N
MW272.61 g/mol
LogP3.27
Rot. Bonds3

About 3-propan-2-yl-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole

3-propan-2-yl-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole (PubChem CID 69404445) has the molecular formula C9H16Cl3N3 and a molecular weight of 272.61 g/mol. Its IUPAC name is 3-propan-2-yl-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-propan-2-yl-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
PubChem CID69404445
Molecular FormulaC9H16Cl3N3
Molecular Weight272.61 g/mol
Exact Mass271.04
IUPAC Name3-propan-2-yl-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
SMILESCCCN1N=CN(C(Cl)(Cl)Cl)C1C(C)C
InChIInChI=1S/C9H16Cl3N3/c1-4-5-15-8(7(2)3)14(6-13-15)9(10,11)12/h6-8H,4-5H2,1-3H3
InChIKeyOEFMWJXWICNAGA-UHFFFAOYSA-N
XLogP3.27
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.61
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,1,2,2,2-pentachloroethyl)-3-propan-2-yl-2-propyl-3H-1,2,4-triazole
CID 69381848
3-(2-methylpropyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69381611
3-(1,1,2,2,2-pentachloroethyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 87806667
2-butyl-4-chloro-3-propan-2-yl-3H-1,2,4-triazole
CID 87803233
3-butyl-4-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole
CID 69382257
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-tert-butyl-3-(2,2-dimethylpropyl)-2-propyl-3H-1,2,4-triazole
CID 69386376
3-chloro-4-methyl-2-propyl-3H-1,2,4-triazole
CID 69386693
4-iodo-2-propyl-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 87803438
3-chloro-2,4-dipropyl-3H-1,2,4-triazole
CID 69383310
2-propyl-4-(trifluoromethyl)-3H-1,2,4-triazole-3-carbonitrile
CID 69382653

Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole?
The IUPAC name of 3-propan-2-yl-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole (CID 69404445) is 3-propan-2-yl-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 3-propan-2-yl-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole?
The canonical SMILES for 3-propan-2-yl-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole is CCCN1N=CN(C(Cl)(Cl)Cl)C1C(C)C.
What is the InChIKey of 3-propan-2-yl-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole?
The InChIKey is OEFMWJXWICNAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16Cl3N3/c1-4-5-15-8(7(2)3)14(6-13-15)9(10,11)12/h6-8H,4-5H2,1-3H3.
What are the key properties of 3-propan-2-yl-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole?
3-propan-2-yl-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole has a molecular weight of 272.61 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 69404445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).