[5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]triazol-4-yl]methanol

C11H9F3N4O3 — CID 19778295

IUPAC[5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]triazol-4-yl]methanol
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc1CO
InChIInChI=1S/C11H9F3N4O3/c1-6-8(5-19)16-17(15-6)9-3-2-7(11(12,13)14)4-10(9)18(20)21/h2-4,19H,5H2,1H3
InChIKeyDLORTCHNIUKFOU-UHFFFAOYSA-N
MW302.21 g/mol
LogP2.00
Rot. Bonds3

About [5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]triazol-4-yl]methanol

[5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]triazol-4-yl]methanol (PubChem CID 19778295) has the molecular formula C11H9F3N4O3 and a molecular weight of 302.21 g/mol. Its IUPAC name is [5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]triazol-4-yl]methanol.

Molecular Properties

Compound Name[5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]triazol-4-yl]methanol
PubChem CID19778295
Molecular FormulaC11H9F3N4O3
Molecular Weight302.21 g/mol
Exact Mass302.06
IUPAC Name[5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]triazol-4-yl]methanol
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc1CO
InChIInChI=1S/C11H9F3N4O3/c1-6-8(5-19)16-17(15-6)9-3-2-7(11(12,13)14)4-10(9)18(20)21/h2-4,19H,5H2,1H3
InChIKeyDLORTCHNIUKFOU-UHFFFAOYSA-N
XLogP2.00
TPSA94.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]triazol-4-yl]methanol?
The IUPAC name of [5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]triazol-4-yl]methanol (CID 19778295) is [5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]triazol-4-yl]methanol.
What is the SMILES notation for [5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]triazol-4-yl]methanol?
The canonical SMILES for [5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]triazol-4-yl]methanol is Cc1nn(-c2ccc(C(F)(F)F)cc2[N+](=O)[O-])nc1CO.
What is the InChIKey of [5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]triazol-4-yl]methanol?
The InChIKey is DLORTCHNIUKFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O3/c1-6-8(5-19)16-17(15-6)9-3-2-7(11(12,13)14)4-10(9)18(20)21/h2-4,19H,5H2,1H3.
What are the key properties of [5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]triazol-4-yl]methanol?
[5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]triazol-4-yl]methanol has a molecular weight of 302.21 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]triazol-4-yl]methanol is sourced from PubChem (CID 19778295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).