4-methyl-3-prop-2-enyl-5-(trifluoromethyl)-1,2,4-triazole

C7H8F3N3 — CID 68912308

IUPAC4-methyl-3-prop-2-enyl-5-(trifluoromethyl)-1,2,4-triazole
SMILESC=CCc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C7H8F3N3/c1-3-4-5-11-12-6(13(5)2)7(8,9)10/h3H,1,4H2,2H3
InChIKeyQBTYMXRMRUSLKV-UHFFFAOYSA-N
MW191.16 g/mol
LogP1.56
Rot. Bonds2

About 4-methyl-3-prop-2-enyl-5-(trifluoromethyl)-1,2,4-triazole

4-methyl-3-prop-2-enyl-5-(trifluoromethyl)-1,2,4-triazole (PubChem CID 68912308) has the molecular formula C7H8F3N3 and a molecular weight of 191.16 g/mol. Its IUPAC name is 4-methyl-3-prop-2-enyl-5-(trifluoromethyl)-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-prop-2-enyl-5-(trifluoromethyl)-1,2,4-triazole
PubChem CID68912308
Molecular FormulaC7H8F3N3
Molecular Weight191.16 g/mol
Exact Mass191.07
IUPAC Name4-methyl-3-prop-2-enyl-5-(trifluoromethyl)-1,2,4-triazole
SMILESC=CCc1nnc(C(F)(F)F)n1C
InChIInChI=1S/C7H8F3N3/c1-3-4-5-11-12-6(13(5)2)7(8,9)10/h3H,1,4H2,2H3
InChIKeyQBTYMXRMRUSLKV-UHFFFAOYSA-N
XLogP1.56
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.16
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-Fluoropropyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 67234435
3-(2-Fluoroethyl)-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 67234464
3-Ethyl-4-methyl-5-(trifluoromethyl)-1,2,4-triazole
CID 89019247
3-Ethyl-4-methyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 89019257
3,4-Dimethyl-5-(2,2,2-trifluoroethyl)-1,2,4-triazole
CID 89185710
3-Ethyl-4-propyl-5-(trifluoromethyl)-1,2,4-triazole
CID 89734320
3,4-Diethyl-5-(trifluoromethyl)-1,2,4-triazole
CID 91362534
3-(2-Fluoroethyl)-4,5-dimethyl-1,2,4-triazole
CID 117905812
4-Methyl-3-propan-2-yl-5-(trifluoromethyl)-1,2,4-triazole
CID 123605750
4-(Difluoromethyl)-3-methyl-5-propan-2-yl-1,2,4-triazole
CID 147268249
3-(Difluoromethyl)-4-methyl-5-propan-2-yl-1,2,4-triazole
CID 156525624
4-Ethyl-3-prop-1-en-2-yl-5-(trifluoromethyl)-1,2,4-triazole
CID 163390480

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-prop-2-enyl-5-(trifluoromethyl)-1,2,4-triazole?
The IUPAC name of 4-methyl-3-prop-2-enyl-5-(trifluoromethyl)-1,2,4-triazole (CID 68912308) is 4-methyl-3-prop-2-enyl-5-(trifluoromethyl)-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-prop-2-enyl-5-(trifluoromethyl)-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-prop-2-enyl-5-(trifluoromethyl)-1,2,4-triazole is C=CCc1nnc(C(F)(F)F)n1C.
What is the InChIKey of 4-methyl-3-prop-2-enyl-5-(trifluoromethyl)-1,2,4-triazole?
The InChIKey is QBTYMXRMRUSLKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3N3/c1-3-4-5-11-12-6(13(5)2)7(8,9)10/h3H,1,4H2,2H3.
What are the key properties of 4-methyl-3-prop-2-enyl-5-(trifluoromethyl)-1,2,4-triazole?
4-methyl-3-prop-2-enyl-5-(trifluoromethyl)-1,2,4-triazole has a molecular weight of 191.16 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-prop-2-enyl-5-(trifluoromethyl)-1,2,4-triazole is sourced from PubChem (CID 68912308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).