potassium 5-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1H-1,2,4-triazole

C10H7F3KN3 — CID 58163045

IUPACpotassium 5-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1H-1,2,4-triazole
SMILESCc1nc(-c2[c-]cc(C(F)(F)F)cc2)n[nH]1.[K+]
InChIInChI=1S/C10H7F3N3.K/c1-6-14-9(16-15-6)7-2-4-8(5-3-7)10(11,12)13;/h2,4-5H,1H3,(H,14,15,16);/q-1;+1
InChIKeyNQXXSRZIBOGTKP-UHFFFAOYSA-N
MW265.28 g/mol
LogP-0.40
Rot. Bonds1

About potassium 5-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1H-1,2,4-triazole

potassium 5-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1H-1,2,4-triazole (PubChem CID 58163045) has the molecular formula C10H7F3KN3 and a molecular weight of 265.28 g/mol. Its IUPAC name is potassium 5-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1H-1,2,4-triazole.

Molecular Properties

Compound Namepotassium 5-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1H-1,2,4-triazole
PubChem CID58163045
Molecular FormulaC10H7F3KN3
Molecular Weight265.28 g/mol
Exact Mass265.02
IUPAC Namepotassium 5-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1H-1,2,4-triazole
SMILESCc1nc(-c2[c-]cc(C(F)(F)F)cc2)n[nH]1.[K+]
InChIInChI=1S/C10H7F3N3.K/c1-6-14-9(16-15-6)7-2-4-8(5-3-7)10(11,12)13;/h2,4-5H,1H3,(H,14,15,16);/q-1;+1
InChIKeyNQXXSRZIBOGTKP-UHFFFAOYSA-N
XLogP-0.40
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.28
LogP ≤ 5-0.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-methyl-3-[(3Z)-4-(trifluoromethoxy)penta-1,3-dien-3-yl]-1H-1,2,4-triazole
CID 117885976
iridium;3-methyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-4H-1,2,4-triazole
CID 135979197
(2Z,4E)-N-methyl-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine
CID 137213262
(2Z)-N-methyl-1-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]penta-2,4-dien-1-imine
CID 137447853
5-(cyclopenta-1,3-dien-1-ylmethyl)-3-(trifluoromethyl)-1H-1,2,4-triazole
CID 100978616
(2Z,4E)-5-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]hexa-2,4-dien-1-imine
CID 156683306
3-cyclohexa-1,5-dien-1-yl-5-propan-2-yl-1H-1,2,4-triazole
CID 17946487
3-cyclohexa-2,4-dien-1-yl-5-methyl-1H-1,2,4-triazole
CID 70331206
3-cyclohexa-2,4-dien-1-yl-5-ethyl-1H-1,2,4-triazole
CID 70334651
5-methyl-3-[(3E,5Z)-2-methylhepta-3,5-dien-3-yl]-1H-1,2,4-triazole
CID 88947372
5-methyl-3-[(1Z,3Z)-2-methylpenta-1,3-dienyl]-1H-1,2,4-triazole
CID 89611446
5-cyclohexa-2,4-dien-1-yl-3-ethenyl-1H-1,2,4-triazole
CID 91505192

Frequently Asked Questions

What is the IUPAC name of potassium 5-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1H-1,2,4-triazole?
The IUPAC name of potassium 5-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1H-1,2,4-triazole (CID 58163045) is potassium 5-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1H-1,2,4-triazole.
What is the SMILES notation for potassium 5-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1H-1,2,4-triazole?
The canonical SMILES for potassium 5-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1H-1,2,4-triazole is Cc1nc(-c2[c-]cc(C(F)(F)F)cc2)n[nH]1.[K+].
What is the InChIKey of potassium 5-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1H-1,2,4-triazole?
The InChIKey is NQXXSRZIBOGTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F3N3.K/c1-6-14-9(16-15-6)7-2-4-8(5-3-7)10(11,12)13;/h2,4-5H,1H3,(H,14,15,16);/q-1;+1.
What are the key properties of potassium 5-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1H-1,2,4-triazole?
potassium 5-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1H-1,2,4-triazole has a molecular weight of 265.28 g/mol, XLogP of -0.40, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for potassium 5-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]-1H-1,2,4-triazole is sourced from PubChem (CID 58163045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).