[1-[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamic acid

C15H25F3N4O2 — CID 66765519

IUPAC[1-[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamic acid
SMILESCCCCCCn1nc(C(F)(F)F)nc1C(NC(=O)O)C(C)(C)C
InChIInChI=1S/C15H25F3N4O2/c1-5-6-7-8-9-22-11(20-12(21-22)15(16,17)18)10(14(2,3)4)19-13(23)24/h10,19H,5-9H2,1-4H3,(H,23,24)
InChIKeyJNVFQHQXAZVSOJ-UHFFFAOYSA-N
MW350.39 g/mol
LogP4.23
Rot. Bonds7

About [1-[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamic acid

[1-[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamic acid (PubChem CID 66765519) has the molecular formula C15H25F3N4O2 and a molecular weight of 350.39 g/mol. Its IUPAC name is [1-[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamic acid.

Molecular Properties

Compound Name[1-[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamic acid
PubChem CID66765519
Molecular FormulaC15H25F3N4O2
Molecular Weight350.39 g/mol
Exact Mass350.19
IUPAC Name[1-[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamic acid
SMILESCCCCCCn1nc(C(F)(F)F)nc1C(NC(=O)O)C(C)(C)C
InChIInChI=1S/C15H25F3N4O2/c1-5-6-7-8-9-22-11(20-12(21-22)15(16,17)18)10(14(2,3)4)19-13(23)24/h10,19H,5-9H2,1-4H3,(H,23,24)
InChIKeyJNVFQHQXAZVSOJ-UHFFFAOYSA-N
XLogP4.23
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.39
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl-[[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]carbamic acid
CID 66765320
[2,2-dimethyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propyl]carbamic acid
CID 66765627
tert-butyl N-[[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methyl]carbamate
CID 68058066
[2-Hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]methylcarbamic acid
CID 68299522
1-[4-Ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethylcarbamic acid
CID 152746997

Frequently Asked Questions

What is the IUPAC name of [1-[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamic acid?
The IUPAC name of [1-[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamic acid (CID 66765519) is [1-[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamic acid.
What is the SMILES notation for [1-[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamic acid?
The canonical SMILES for [1-[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamic acid is CCCCCCn1nc(C(F)(F)F)nc1C(NC(=O)O)C(C)(C)C.
What is the InChIKey of [1-[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamic acid?
The InChIKey is JNVFQHQXAZVSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25F3N4O2/c1-5-6-7-8-9-22-11(20-12(21-22)15(16,17)18)10(14(2,3)4)19-13(23)24/h10,19H,5-9H2,1-4H3,(H,23,24).
What are the key properties of [1-[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamic acid?
[1-[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamic acid has a molecular weight of 350.39 g/mol, XLogP of 4.23, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamic acid is sourced from PubChem (CID 66765519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).