3,7-dimethyl-4-(3-phenylmethoxypropyl)-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene

C23H23N5OS — CID 155671262

IUPAC3,7-dimethyl-4-(3-phenylmethoxypropyl)-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
SMILESCc1nc2cc(-c3ccn[nH]3)sc2c2c1nc(CCCOCc1ccccc1)n2C
InChIInChI=1S/C23H23N5OS/c1-15-21-22(23-18(25-15)13-19(30-23)17-10-11-24-27-17)28(2)20(26-21)9-6-12-29-14-16-7-4-3-5-8-16/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,24,27)
InChIKeyZQCJEVUVEKOVHN-UHFFFAOYSA-N
MW417.54 g/mol
LogP5.03
Rot. Bonds7

About 3,7-dimethyl-4-(3-phenylmethoxypropyl)-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene

3,7-dimethyl-4-(3-phenylmethoxypropyl)-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene (PubChem CID 155671262) has the molecular formula C23H23N5OS and a molecular weight of 417.54 g/mol. Its IUPAC name is 3,7-dimethyl-4-(3-phenylmethoxypropyl)-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene.

Molecular Properties

Compound Name3,7-dimethyl-4-(3-phenylmethoxypropyl)-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
PubChem CID155671262
Molecular FormulaC23H23N5OS
Molecular Weight417.54 g/mol
Exact Mass417.16
IUPAC Name3,7-dimethyl-4-(3-phenylmethoxypropyl)-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene
SMILESCc1nc2cc(-c3ccn[nH]3)sc2c2c1nc(CCCOCc1ccccc1)n2C
InChIInChI=1S/C23H23N5OS/c1-15-21-22(23-18(25-15)13-19(30-23)17-10-11-24-27-17)28(2)20(26-21)9-6-12-29-14-16-7-4-3-5-8-16/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,24,27)
InChIKeyZQCJEVUVEKOVHN-UHFFFAOYSA-N
XLogP5.03
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.54
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,7-dimethyl-4-(3-phenylmethoxypropyl)-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The IUPAC name of 3,7-dimethyl-4-(3-phenylmethoxypropyl)-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene (CID 155671262) is 3,7-dimethyl-4-(3-phenylmethoxypropyl)-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene.
What is the SMILES notation for 3,7-dimethyl-4-(3-phenylmethoxypropyl)-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The canonical SMILES for 3,7-dimethyl-4-(3-phenylmethoxypropyl)-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene is Cc1nc2cc(-c3ccn[nH]3)sc2c2c1nc(CCCOCc1ccccc1)n2C.
What is the InChIKey of 3,7-dimethyl-4-(3-phenylmethoxypropyl)-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
The InChIKey is ZQCJEVUVEKOVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5OS/c1-15-21-22(23-18(25-15)13-19(30-23)17-10-11-24-27-17)28(2)20(26-21)9-6-12-29-14-16-7-4-3-5-8-16/h3-5,7-8,10-11,13H,6,9,12,14H2,1-2H3,(H,24,27).
What are the key properties of 3,7-dimethyl-4-(3-phenylmethoxypropyl)-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene?
3,7-dimethyl-4-(3-phenylmethoxypropyl)-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene has a molecular weight of 417.54 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-dimethyl-4-(3-phenylmethoxypropyl)-11-(1H-pyrazol-5-yl)-12-thia-3,5,8-triazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,10-pentaene is sourced from PubChem (CID 155671262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).