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

C10H18Cl3N3 — CID 69381611

IUPAC3-(2-methylpropyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
SMILESCCCN1N=CN(C(Cl)(Cl)Cl)C1CC(C)C
InChIInChI=1S/C10H18Cl3N3/c1-4-5-16-9(6-8(2)3)15(7-14-16)10(11,12)13/h7-9H,4-6H2,1-3H3
InChIKeyUZUCEMZCSNKHKM-UHFFFAOYSA-N
MW286.63 g/mol
LogP3.66
Rot. Bonds4

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

3-(2-methylpropyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole (PubChem CID 69381611) has the molecular formula C10H18Cl3N3 and a molecular weight of 286.63 g/mol. Its IUPAC name is 3-(2-methylpropyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole.

Molecular Properties

Compound Name3-(2-methylpropyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
PubChem CID69381611
Molecular FormulaC10H18Cl3N3
Molecular Weight286.63 g/mol
Exact Mass285.06
IUPAC Name3-(2-methylpropyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
SMILESCCCN1N=CN(C(Cl)(Cl)Cl)C1CC(C)C
InChIInChI=1S/C10H18Cl3N3/c1-4-5-16-9(6-8(2)3)15(7-14-16)10(11,12)13/h7-9H,4-6H2,1-3H3
InChIKeyUZUCEMZCSNKHKM-UHFFFAOYSA-N
XLogP3.66
TPSA18.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.63
LogP ≤ 53.66
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

3-propan-2-yl-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69404445
3-(1,1,2,2,2-pentachloroethyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 87806667
4-(1,1,2,2,2-pentachloroethyl)-3-propan-2-yl-2-propyl-3H-1,2,4-triazole
CID 69381848
3-butyl-2-ethyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69387721
3-butyl-4-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole
CID 69382257
4-tert-butyl-3-(2,2-dimethylpropyl)-2-propyl-3H-1,2,4-triazole
CID 69386376
3-chloro-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69385369
2-butyl-4-(trichloromethyl)-3-(trifluoromethyl)-3H-1,2,4-triazole
CID 87804893
3-bromo-2-hexyl-4-(trichloromethyl)-3H-1,2,4-triazole
CID 69386199
2-methyl-3-(2-methylpropyl)-4-(1,1,2,2,2-pentafluoroethyl)-3H-1,2,4-triazole
CID 87803491
4-methyl-3-(1,1,2,2,2-pentachloroethyl)-2-propyl-3H-1,2,4-triazole
CID 69388337
4-tert-butyl-3-(1,1,2,2,2-pentafluoroethyl)-2-propyl-3H-1,2,4-triazole
CID 87805389

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylpropyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole?
The IUPAC name of 3-(2-methylpropyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole (CID 69381611) is 3-(2-methylpropyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole.
What is the SMILES notation for 3-(2-methylpropyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole?
The canonical SMILES for 3-(2-methylpropyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole is CCCN1N=CN(C(Cl)(Cl)Cl)C1CC(C)C.
What is the InChIKey of 3-(2-methylpropyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole?
The InChIKey is UZUCEMZCSNKHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18Cl3N3/c1-4-5-16-9(6-8(2)3)15(7-14-16)10(11,12)13/h7-9H,4-6H2,1-3H3.
What are the key properties of 3-(2-methylpropyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole?
3-(2-methylpropyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole has a molecular weight of 286.63 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylpropyl)-2-propyl-4-(trichloromethyl)-3H-1,2,4-triazole is sourced from PubChem (CID 69381611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).