(3Z)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

C22H22N4OS — CID 6186268

IUPAC(3Z)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C\C(=O)CSc2nncn2-c2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C22H22N4OS/c1-22(2)18-11-7-8-12-19(18)25(3)20(22)13-17(27)14-28-21-24-23-15-26(21)16-9-5-4-6-10-16/h4-13,15H,14H2,1-3H3/b20-13-
InChIKeyVNUILYDOIIWDCN-MOSHPQCFSA-N
MW390.51 g/mol
LogP4.24
Rot. Bonds5

About (3Z)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

(3Z)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 6186268) has the molecular formula C22H22N4OS and a molecular weight of 390.51 g/mol. Its IUPAC name is (3Z)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(3Z)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
PubChem CID6186268
Molecular FormulaC22H22N4OS
Molecular Weight390.51 g/mol
Exact Mass390.15
IUPAC Name(3Z)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C\C(=O)CSc2nncn2-c2ccccc2)C(C)(C)c2ccccc21
InChIInChI=1S/C22H22N4OS/c1-22(2)18-11-7-8-12-19(18)25(3)20(22)13-17(27)14-28-21-24-23-15-26(21)16-9-5-4-6-10-16/h4-13,15H,14H2,1-3H3/b20-13-
InChIKeyVNUILYDOIIWDCN-MOSHPQCFSA-N
XLogP4.24
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The IUPAC name of (3Z)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 6186268) is (3Z)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.
What is the SMILES notation for (3Z)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The canonical SMILES for (3Z)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is CN1/C(=C\C(=O)CSc2nncn2-c2ccccc2)C(C)(C)c2ccccc21.
What is the InChIKey of (3Z)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The InChIKey is VNUILYDOIIWDCN-MOSHPQCFSA-N. The full InChI is InChI=1S/C22H22N4OS/c1-22(2)18-11-7-8-12-19(18)25(3)20(22)13-17(27)14-28-21-24-23-15-26(21)16-9-5-4-6-10-16/h4-13,15H,14H2,1-3H3/b20-13-.
What are the key properties of (3Z)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
(3Z)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 390.51 g/mol, XLogP of 4.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 6186268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).