[2,2-dimethyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propyl]carbamic acid

C9H13F3N4O2 — CID 66765627

IUPAC[2,2-dimethyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C9H13F3N4O2/c1-8(2,3)4(13-7(17)18)5-14-6(16-15-5)9(10,11)12/h4,13H,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyROIVDALQXBRKRJ-UHFFFAOYSA-N
MW266.22 g/mol
LogP2.18
Rot. Bonds2

About [2,2-dimethyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propyl]carbamic acid

[2,2-dimethyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propyl]carbamic acid (PubChem CID 66765627) has the molecular formula C9H13F3N4O2 and a molecular weight of 266.22 g/mol. Its IUPAC name is [2,2-dimethyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propyl]carbamic acid.

Molecular Properties

Compound Name[2,2-dimethyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propyl]carbamic acid
PubChem CID66765627
Molecular FormulaC9H13F3N4O2
Molecular Weight266.22 g/mol
Exact Mass266.10
IUPAC Name[2,2-dimethyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propyl]carbamic acid
SMILESCC(C)(C)C(NC(=O)O)c1nc(C(F)(F)F)n[nH]1
InChIInChI=1S/C9H13F3N4O2/c1-8(2,3)4(13-7(17)18)5-14-6(16-15-5)9(10,11)12/h4,13H,1-3H3,(H,17,18)(H,14,15,16)
InChIKeyROIVDALQXBRKRJ-UHFFFAOYSA-N
XLogP2.18
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 52.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

[1-[2-Hexyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]-2,2-dimethylpropyl]carbamic acid
CID 66765519
tert-butyl-[[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]methyl]carbamic acid
CID 66765628
tert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamate
CID 90032098
(S)-tert-butyl 1-(3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl)but-3-ynylcarbamate
CID 90032099
1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynylcarbamic acid
CID 90032369
tert-butyl N-[1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]butyl]carbamate
CID 123532575
[(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]but-3-ynyl]carbamic acid
CID 141397792
tert-butyl N-[(1S)-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]pent-3-ynyl]carbamate
CID 147584173
1-[4-Ethyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]ethylcarbamic acid
CID 152746997
[3,3-difluoro-1-(5-methyl-1H-1,2,4-triazol-3-yl)cyclobutyl]carbamic acid
CID 155069441
tert-butyl N-[[3-[1-(1,1-difluoroethyl)cyclopropyl]-1H-1,2,4-triazol-5-yl]methyl]carbamate
CID 176362241
tert-butyl N-[[3-[1-(trifluoromethyl)cyclobutyl]-1H-1,2,4-triazol-5-yl]methyl]carbamate
CID 176362410

Frequently Asked Questions

What is the IUPAC name of [2,2-dimethyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propyl]carbamic acid?
The IUPAC name of [2,2-dimethyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propyl]carbamic acid (CID 66765627) is [2,2-dimethyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propyl]carbamic acid.
What is the SMILES notation for [2,2-dimethyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propyl]carbamic acid?
The canonical SMILES for [2,2-dimethyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propyl]carbamic acid is CC(C)(C)C(NC(=O)O)c1nc(C(F)(F)F)n[nH]1.
What is the InChIKey of [2,2-dimethyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propyl]carbamic acid?
The InChIKey is ROIVDALQXBRKRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N4O2/c1-8(2,3)4(13-7(17)18)5-14-6(16-15-5)9(10,11)12/h4,13H,1-3H3,(H,17,18)(H,14,15,16).
What are the key properties of [2,2-dimethyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propyl]carbamic acid?
[2,2-dimethyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propyl]carbamic acid has a molecular weight of 266.22 g/mol, XLogP of 2.18, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2,2-dimethyl-1-[3-(trifluoromethyl)-1H-1,2,4-triazol-5-yl]propyl]carbamic acid is sourced from PubChem (CID 66765627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).