4-(imidazol-1-ylmethyl)-1-(2-methylidenebutyl)triazole;2,2,2-trifluoroacetic acid

C13H16F3N5O2 — CID 167763611

IUPAC4-(imidazol-1-ylmethyl)-1-(2-methylidenebutyl)triazole;2,2,2-trifluoroacetic acid
SMILESC=C(CC)Cn1cc(Cn2ccnc2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H15N5.C2HF3O2/c1-3-10(2)6-16-8-11(13-14-16)7-15-5-4-12-9-15;3-2(4,5)1(6)7/h4-5,8-9H,2-3,6-7H2,1H3;(H,6,7)
InChIKeyHWADXAYKMPFLEK-UHFFFAOYSA-N
MW331.30 g/mol
LogP2.12
Rot. Bonds5

About 4-(imidazol-1-ylmethyl)-1-(2-methylidenebutyl)triazole;2,2,2-trifluoroacetic acid

4-(imidazol-1-ylmethyl)-1-(2-methylidenebutyl)triazole;2,2,2-trifluoroacetic acid (PubChem CID 167763611) has the molecular formula C13H16F3N5O2 and a molecular weight of 331.30 g/mol. Its IUPAC name is 4-(imidazol-1-ylmethyl)-1-(2-methylidenebutyl)triazole;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name4-(imidazol-1-ylmethyl)-1-(2-methylidenebutyl)triazole;2,2,2-trifluoroacetic acid
PubChem CID167763611
Molecular FormulaC13H16F3N5O2
Molecular Weight331.30 g/mol
Exact Mass331.13
IUPAC Name4-(imidazol-1-ylmethyl)-1-(2-methylidenebutyl)triazole;2,2,2-trifluoroacetic acid
SMILESC=C(CC)Cn1cc(Cn2ccnc2)nn1.O=C(O)C(F)(F)F
InChIInChI=1S/C11H15N5.C2HF3O2/c1-3-10(2)6-16-8-11(13-14-16)7-15-5-4-12-9-15;3-2(4,5)1(6)7/h4-5,8-9H,2-3,6-7H2,1H3;(H,6,7)
InChIKeyHWADXAYKMPFLEK-UHFFFAOYSA-N
XLogP2.12
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.30
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(imidazol-1-ylmethyl)-1-(2-methylidenebutyl)triazole;2,2,2-trifluoroacetic acid?
The IUPAC name of 4-(imidazol-1-ylmethyl)-1-(2-methylidenebutyl)triazole;2,2,2-trifluoroacetic acid (CID 167763611) is 4-(imidazol-1-ylmethyl)-1-(2-methylidenebutyl)triazole;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 4-(imidazol-1-ylmethyl)-1-(2-methylidenebutyl)triazole;2,2,2-trifluoroacetic acid?
The canonical SMILES for 4-(imidazol-1-ylmethyl)-1-(2-methylidenebutyl)triazole;2,2,2-trifluoroacetic acid is C=C(CC)Cn1cc(Cn2ccnc2)nn1.O=C(O)C(F)(F)F.
What is the InChIKey of 4-(imidazol-1-ylmethyl)-1-(2-methylidenebutyl)triazole;2,2,2-trifluoroacetic acid?
The InChIKey is HWADXAYKMPFLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N5.C2HF3O2/c1-3-10(2)6-16-8-11(13-14-16)7-15-5-4-12-9-15;3-2(4,5)1(6)7/h4-5,8-9H,2-3,6-7H2,1H3;(H,6,7).
What are the key properties of 4-(imidazol-1-ylmethyl)-1-(2-methylidenebutyl)triazole;2,2,2-trifluoroacetic acid?
4-(imidazol-1-ylmethyl)-1-(2-methylidenebutyl)triazole;2,2,2-trifluoroacetic acid has a molecular weight of 331.30 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(imidazol-1-ylmethyl)-1-(2-methylidenebutyl)triazole;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167763611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).