4-[[4-cyclopropylimino-2-[2-[hydroxy(methylamino)methyl]phenyl]sulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

C20H20N8O3S — CID 137158374

IUPAC4-[[4-cyclopropylimino-2-[2-[hydroxy(methylamino)methyl]phenyl]sulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
SMILESCNC(O)c1ccccc1Sc1n/c(=N\C2CC2)n2ncc(=Cc3[nH]c(=O)[nH]c3O)c2n1
InChIInChI=1S/C20H20N8O3S/c1-21-16(29)12-4-2-3-5-14(12)32-20-25-15-10(8-13-17(30)26-19(31)24-13)9-22-28(15)18(27-20)23-11-6-7-11/h2-5,8-9,11,16,21,29-30H,6-7H2,1H3,(H2,24,26,31)/b10-8?,23-18+
InChIKeyYQUDCKYCOUVTCS-MEZAIQIISA-N
MW452.50 g/mol
LogP-0.18
Rot. Bonds6

About 4-[[4-cyclopropylimino-2-[2-[hydroxy(methylamino)methyl]phenyl]sulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one

4-[[4-cyclopropylimino-2-[2-[hydroxy(methylamino)methyl]phenyl]sulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (PubChem CID 137158374) has the molecular formula C20H20N8O3S and a molecular weight of 452.50 g/mol. Its IUPAC name is 4-[[4-cyclopropylimino-2-[2-[hydroxy(methylamino)methyl]phenyl]sulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one.

Molecular Properties

Compound Name4-[[4-cyclopropylimino-2-[2-[hydroxy(methylamino)methyl]phenyl]sulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
PubChem CID137158374
Molecular FormulaC20H20N8O3S
Molecular Weight452.50 g/mol
Exact Mass452.14
IUPAC Name4-[[4-cyclopropylimino-2-[2-[hydroxy(methylamino)methyl]phenyl]sulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one
SMILESCNC(O)c1ccccc1Sc1n/c(=N\C2CC2)n2ncc(=Cc3[nH]c(=O)[nH]c3O)c2n1
InChIInChI=1S/C20H20N8O3S/c1-21-16(29)12-4-2-3-5-14(12)32-20-25-15-10(8-13-17(30)26-19(31)24-13)9-22-28(15)18(27-20)23-11-6-7-11/h2-5,8-9,11,16,21,29-30H,6-7H2,1H3,(H2,24,26,31)/b10-8?,23-18+
InChIKeyYQUDCKYCOUVTCS-MEZAIQIISA-N
XLogP-0.18
TPSA156.58 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 5-0.18
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-cyclopropylimino-2-[2-[hydroxy(methylamino)methyl]phenyl]sulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
The IUPAC name of 4-[[4-cyclopropylimino-2-[2-[hydroxy(methylamino)methyl]phenyl]sulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one (CID 137158374) is 4-[[4-cyclopropylimino-2-[2-[hydroxy(methylamino)methyl]phenyl]sulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one.
What is the SMILES notation for 4-[[4-cyclopropylimino-2-[2-[hydroxy(methylamino)methyl]phenyl]sulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
The canonical SMILES for 4-[[4-cyclopropylimino-2-[2-[hydroxy(methylamino)methyl]phenyl]sulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is CNC(O)c1ccccc1Sc1n/c(=N\C2CC2)n2ncc(=Cc3[nH]c(=O)[nH]c3O)c2n1.
What is the InChIKey of 4-[[4-cyclopropylimino-2-[2-[hydroxy(methylamino)methyl]phenyl]sulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
The InChIKey is YQUDCKYCOUVTCS-MEZAIQIISA-N. The full InChI is InChI=1S/C20H20N8O3S/c1-21-16(29)12-4-2-3-5-14(12)32-20-25-15-10(8-13-17(30)26-19(31)24-13)9-22-28(15)18(27-20)23-11-6-7-11/h2-5,8-9,11,16,21,29-30H,6-7H2,1H3,(H2,24,26,31)/b10-8?,23-18+.
What are the key properties of 4-[[4-cyclopropylimino-2-[2-[hydroxy(methylamino)methyl]phenyl]sulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one?
4-[[4-cyclopropylimino-2-[2-[hydroxy(methylamino)methyl]phenyl]sulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one has a molecular weight of 452.50 g/mol, XLogP of -0.18, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-cyclopropylimino-2-[2-[hydroxy(methylamino)methyl]phenyl]sulfanylpyrazolo[1,5-a][1,3,5]triazin-8-ylidene]methyl]-5-hydroxy-1,3-dihydroimidazol-2-one is sourced from PubChem (CID 137158374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).