methyl 5-(1,1-difluoropentan-3-yl)-2H-triazole-4-carboxylate

C9H13F2N3O2 — CID 165467553

IUPACmethyl 5-(1,1-difluoropentan-3-yl)-2H-triazole-4-carboxylate
SMILESCCC(CC(F)F)c1n[nH]nc1C(=O)OC
InChIInChI=1S/C9H13F2N3O2/c1-3-5(4-6(10)11)7-8(9(15)16-2)13-14-12-7/h5-6H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyNJQZGHOUPSODTI-UHFFFAOYSA-N
MW233.22 g/mol
LogP1.74
Rot. Bonds5

About methyl 5-(1,1-difluoropentan-3-yl)-2H-triazole-4-carboxylate

methyl 5-(1,1-difluoropentan-3-yl)-2H-triazole-4-carboxylate (PubChem CID 165467553) has the molecular formula C9H13F2N3O2 and a molecular weight of 233.22 g/mol. Its IUPAC name is methyl 5-(1,1-difluoropentan-3-yl)-2H-triazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-(1,1-difluoropentan-3-yl)-2H-triazole-4-carboxylate
PubChem CID165467553
Molecular FormulaC9H13F2N3O2
Molecular Weight233.22 g/mol
Exact Mass233.10
IUPAC Namemethyl 5-(1,1-difluoropentan-3-yl)-2H-triazole-4-carboxylate
SMILESCCC(CC(F)F)c1n[nH]nc1C(=O)OC
InChIInChI=1S/C9H13F2N3O2/c1-3-5(4-6(10)11)7-8(9(15)16-2)13-14-12-7/h5-6H,3-4H2,1-2H3,(H,12,13,14)
InChIKeyNJQZGHOUPSODTI-UHFFFAOYSA-N
XLogP1.74
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.22
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-(1,1-difluoropentan-3-yl)-2H-triazole-4-carboxylate?
The IUPAC name of methyl 5-(1,1-difluoropentan-3-yl)-2H-triazole-4-carboxylate (CID 165467553) is methyl 5-(1,1-difluoropentan-3-yl)-2H-triazole-4-carboxylate.
What is the SMILES notation for methyl 5-(1,1-difluoropentan-3-yl)-2H-triazole-4-carboxylate?
The canonical SMILES for methyl 5-(1,1-difluoropentan-3-yl)-2H-triazole-4-carboxylate is CCC(CC(F)F)c1n[nH]nc1C(=O)OC.
What is the InChIKey of methyl 5-(1,1-difluoropentan-3-yl)-2H-triazole-4-carboxylate?
The InChIKey is NJQZGHOUPSODTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F2N3O2/c1-3-5(4-6(10)11)7-8(9(15)16-2)13-14-12-7/h5-6H,3-4H2,1-2H3,(H,12,13,14).
What are the key properties of methyl 5-(1,1-difluoropentan-3-yl)-2H-triazole-4-carboxylate?
methyl 5-(1,1-difluoropentan-3-yl)-2H-triazole-4-carboxylate has a molecular weight of 233.22 g/mol, XLogP of 1.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(1,1-difluoropentan-3-yl)-2H-triazole-4-carboxylate is sourced from PubChem (CID 165467553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).