1-[1-[(1-butyltetrazol-5-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone

C10H12F3N7O — CID 62582142

IUPAC1-[1-[(1-butyltetrazol-5-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCCCCn1nnnc1Cn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C10H12F3N7O/c1-2-3-4-20-8(15-16-18-20)6-19-5-7(14-17-19)9(21)10(11,12)13/h5H,2-4,6H2,1H3
InChIKeyFQTGRDRMXLFWER-UHFFFAOYSA-N
MW303.25 g/mol
LogP0.86
Rot. Bonds6

About 1-[1-[(1-butyltetrazol-5-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone

1-[1-[(1-butyltetrazol-5-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone (PubChem CID 62582142) has the molecular formula C10H12F3N7O and a molecular weight of 303.25 g/mol. Its IUPAC name is 1-[1-[(1-butyltetrazol-5-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[1-[(1-butyltetrazol-5-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
PubChem CID62582142
Molecular FormulaC10H12F3N7O
Molecular Weight303.25 g/mol
Exact Mass303.11
IUPAC Name1-[1-[(1-butyltetrazol-5-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone
SMILESCCCCn1nnnc1Cn1cc(C(=O)C(F)(F)F)nn1
InChIInChI=1S/C10H12F3N7O/c1-2-3-4-20-8(15-16-18-20)6-19-5-7(14-17-19)9(21)10(11,12)13/h5H,2-4,6H2,1H3
InChIKeyFQTGRDRMXLFWER-UHFFFAOYSA-N
XLogP0.86
TPSA91.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[(1-butyltetrazol-5-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[1-[(1-butyltetrazol-5-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone (CID 62582142) is 1-[1-[(1-butyltetrazol-5-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[1-[(1-butyltetrazol-5-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[1-[(1-butyltetrazol-5-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone is CCCCn1nnnc1Cn1cc(C(=O)C(F)(F)F)nn1.
What is the InChIKey of 1-[1-[(1-butyltetrazol-5-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
The InChIKey is FQTGRDRMXLFWER-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3N7O/c1-2-3-4-20-8(15-16-18-20)6-19-5-7(14-17-19)9(21)10(11,12)13/h5H,2-4,6H2,1H3.
What are the key properties of 1-[1-[(1-butyltetrazol-5-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone?
1-[1-[(1-butyltetrazol-5-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone has a molecular weight of 303.25 g/mol, XLogP of 0.86, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(1-butyltetrazol-5-yl)methyl]triazol-4-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 62582142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).