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

C12H13N5O2S — CID 118411283

IUPAC1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-3-methyltriazetidin-4-one
SMILESCn1[nH]n(-c2ccccc2CSc2ccn(O)n2)c1=O
InChIInChI=1S/C12H13N5O2S/c1-15-12(18)17(14-15)10-5-3-2-4-9(10)8-20-11-6-7-16(19)13-11/h2-7,14,19H,8H2,1H3
InChIKeySSXOYKPWZVRBIQ-UHFFFAOYSA-N
MW291.34 g/mol
LogP1.23
Rot. Bonds4

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

1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-3-methyltriazetidin-4-one (PubChem CID 118411283) has the molecular formula C12H13N5O2S and a molecular weight of 291.34 g/mol. Its IUPAC name is 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-3-methyltriazetidin-4-one.

Molecular Properties

Compound Name1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-3-methyltriazetidin-4-one
PubChem CID118411283
Molecular FormulaC12H13N5O2S
Molecular Weight291.34 g/mol
Exact Mass291.08
IUPAC Name1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-3-methyltriazetidin-4-one
SMILESCn1[nH]n(-c2ccccc2CSc2ccn(O)n2)c1=O
InChIInChI=1S/C12H13N5O2S/c1-15-12(18)17(14-15)10-5-3-2-4-9(10)8-20-11-6-7-16(19)13-11/h2-7,14,19H,8H2,1H3
InChIKeySSXOYKPWZVRBIQ-UHFFFAOYSA-N
XLogP1.23
TPSA80.77 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.34
LogP ≤ 51.23
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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Related Compounds

CID 126515885
CID 126515885
CID 126515887
CID 126515887
CID 129088388
CID 129088388
CID 118411282
CID 118411282
CID 118411284
CID 118411284
CID 118411286
CID 118411286
CID 126515886
CID 126515886
CID 126515888
CID 126515888
CID 126515890
CID 126515890
CID 126515891
CID 126515891
CID 129088387
CID 129088387
CID 129088389
CID 129088389

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-3-methyltriazetidin-4-one?
The IUPAC name of 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-3-methyltriazetidin-4-one (CID 118411283) is 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-3-methyltriazetidin-4-one.
What is the SMILES notation for 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-3-methyltriazetidin-4-one?
The canonical SMILES for 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-3-methyltriazetidin-4-one is Cn1[nH]n(-c2ccccc2CSc2ccn(O)n2)c1=O.
What is the InChIKey of 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-3-methyltriazetidin-4-one?
The InChIKey is SSXOYKPWZVRBIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O2S/c1-15-12(18)17(14-15)10-5-3-2-4-9(10)8-20-11-6-7-16(19)13-11/h2-7,14,19H,8H2,1H3.
What are the key properties of 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-3-methyltriazetidin-4-one?
1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-3-methyltriazetidin-4-one has a molecular weight of 291.34 g/mol, XLogP of 1.23, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1-hydroxypyrazol-3-yl)sulfanylmethyl]phenyl]-3-methyltriazetidin-4-one is sourced from PubChem (CID 118411283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).