(3,3-difluorocyclobutyl)-(1H-1,2,4-triazol-5-yl)methanone

C7H7F2N3O — CID 164859840

IUPAC(3,3-difluorocyclobutyl)-(1H-1,2,4-triazol-5-yl)methanone
SMILESO=C(c1ncn[nH]1)C1CC(F)(F)C1
InChIInChI=1S/C7H7F2N3O/c8-7(9)1-4(2-7)5(13)6-10-3-11-12-6/h3-4H,1-2H2,(H,10,11,12)
InChIKeyHNUBNQQGENBGRQ-UHFFFAOYSA-N
MW187.15 g/mol
LogP1.03
Rot. Bonds2

About (3,3-difluorocyclobutyl)-(1H-1,2,4-triazol-5-yl)methanone

(3,3-difluorocyclobutyl)-(1H-1,2,4-triazol-5-yl)methanone (PubChem CID 164859840) has the molecular formula C7H7F2N3O and a molecular weight of 187.15 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-(1H-1,2,4-triazol-5-yl)methanone.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-(1H-1,2,4-triazol-5-yl)methanone
PubChem CID164859840
Molecular FormulaC7H7F2N3O
Molecular Weight187.15 g/mol
Exact Mass187.06
IUPAC Name(3,3-difluorocyclobutyl)-(1H-1,2,4-triazol-5-yl)methanone
SMILESO=C(c1ncn[nH]1)C1CC(F)(F)C1
InChIInChI=1S/C7H7F2N3O/c8-7(9)1-4(2-7)5(13)6-10-3-11-12-6/h3-4H,1-2H2,(H,10,11,12)
InChIKeyHNUBNQQGENBGRQ-UHFFFAOYSA-N
XLogP1.03
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.15
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-(1H-1,2,4-triazol-5-yl)methanone?
The IUPAC name of (3,3-difluorocyclobutyl)-(1H-1,2,4-triazol-5-yl)methanone (CID 164859840) is (3,3-difluorocyclobutyl)-(1H-1,2,4-triazol-5-yl)methanone.
What is the SMILES notation for (3,3-difluorocyclobutyl)-(1H-1,2,4-triazol-5-yl)methanone?
The canonical SMILES for (3,3-difluorocyclobutyl)-(1H-1,2,4-triazol-5-yl)methanone is O=C(c1ncn[nH]1)C1CC(F)(F)C1.
What is the InChIKey of (3,3-difluorocyclobutyl)-(1H-1,2,4-triazol-5-yl)methanone?
The InChIKey is HNUBNQQGENBGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7F2N3O/c8-7(9)1-4(2-7)5(13)6-10-3-11-12-6/h3-4H,1-2H2,(H,10,11,12).
What are the key properties of (3,3-difluorocyclobutyl)-(1H-1,2,4-triazol-5-yl)methanone?
(3,3-difluorocyclobutyl)-(1H-1,2,4-triazol-5-yl)methanone has a molecular weight of 187.15 g/mol, XLogP of 1.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-(1H-1,2,4-triazol-5-yl)methanone is sourced from PubChem (CID 164859840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).