1-[3-bromo-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-3-methyltriazetidin-4-one

C12H12BrN5O2S — CID 118411284

IUPAC1-[3-bromo-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-3-methyltriazetidin-4-one
SMILESCn1[nH]n(-c2cccc(Br)c2CSc2ccn(O)n2)c1=O
InChIInChI=1S/C12H12BrN5O2S/c1-16-12(19)18(15-16)10-4-2-3-9(13)8(10)7-21-11-5-6-17(20)14-11/h2-6,15,20H,7H2,1H3
InChIKeyYUWLGOXLXBTPKM-UHFFFAOYSA-N
MW370.23 g/mol
LogP1.99
Rot. Bonds4

About 1-[3-bromo-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-3-methyltriazetidin-4-one

1-[3-bromo-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-3-methyltriazetidin-4-one (PubChem CID 118411284) has the molecular formula C12H12BrN5O2S and a molecular weight of 370.23 g/mol. Its IUPAC name is 1-[3-bromo-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-3-methyltriazetidin-4-one.

Molecular Properties

Compound Name1-[3-bromo-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-3-methyltriazetidin-4-one
PubChem CID118411284
Molecular FormulaC12H12BrN5O2S
Molecular Weight370.23 g/mol
Exact Mass368.99
IUPAC Name1-[3-bromo-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-3-methyltriazetidin-4-one
SMILESCn1[nH]n(-c2cccc(Br)c2CSc2ccn(O)n2)c1=O
InChIInChI=1S/C12H12BrN5O2S/c1-16-12(19)18(15-16)10-4-2-3-9(13)8(10)7-21-11-5-6-17(20)14-11/h2-6,15,20H,7H2,1H3
InChIKeyYUWLGOXLXBTPKM-UHFFFAOYSA-N
XLogP1.99
TPSA80.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.23
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-3-methyltriazetidin-4-one?
The IUPAC name of 1-[3-bromo-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-3-methyltriazetidin-4-one (CID 118411284) is 1-[3-bromo-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-3-methyltriazetidin-4-one.
What is the SMILES notation for 1-[3-bromo-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-3-methyltriazetidin-4-one?
The canonical SMILES for 1-[3-bromo-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-3-methyltriazetidin-4-one is Cn1[nH]n(-c2cccc(Br)c2CSc2ccn(O)n2)c1=O.
What is the InChIKey of 1-[3-bromo-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-3-methyltriazetidin-4-one?
The InChIKey is YUWLGOXLXBTPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN5O2S/c1-16-12(19)18(15-16)10-4-2-3-9(13)8(10)7-21-11-5-6-17(20)14-11/h2-6,15,20H,7H2,1H3.
What are the key properties of 1-[3-bromo-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-3-methyltriazetidin-4-one?
1-[3-bromo-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-3-methyltriazetidin-4-one has a molecular weight of 370.23 g/mol, XLogP of 1.99, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-3-methyltriazetidin-4-one is sourced from PubChem (CID 118411284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).