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

C17H20N4OS — CID 2513736

IUPAC(3Z)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C\C(=O)CSc2nncn2C)C(C)(C)c2ccccc21
InChIInChI=1S/C17H20N4OS/c1-17(2)13-7-5-6-8-14(13)21(4)15(17)9-12(22)10-23-16-19-18-11-20(16)3/h5-9,11H,10H2,1-4H3/b15-9-
InChIKeyDKZOTYBGDFPILF-DHDCSXOGSA-N
MW328.44 g/mol
LogP2.79
Rot. Bonds4

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

(3Z)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 2513736) has the molecular formula C17H20N4OS and a molecular weight of 328.44 g/mol. Its IUPAC name is (3Z)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(3Z)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
PubChem CID2513736
Molecular FormulaC17H20N4OS
Molecular Weight328.44 g/mol
Exact Mass328.14
IUPAC Name(3Z)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C\C(=O)CSc2nncn2C)C(C)(C)c2ccccc21
InChIInChI=1S/C17H20N4OS/c1-17(2)13-7-5-6-8-14(13)21(4)15(17)9-12(22)10-23-16-19-18-11-20(16)3/h5-9,11H,10H2,1-4H3/b15-9-
InChIKeyDKZOTYBGDFPILF-DHDCSXOGSA-N
XLogP2.79
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 52.79
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-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The IUPAC name of (3Z)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 2513736) is (3Z)-1-[(4-methyl-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-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The canonical SMILES for (3Z)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is CN1/C(=C\C(=O)CSc2nncn2C)C(C)(C)c2ccccc21.
What is the InChIKey of (3Z)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The InChIKey is DKZOTYBGDFPILF-DHDCSXOGSA-N. The full InChI is InChI=1S/C17H20N4OS/c1-17(2)13-7-5-6-8-14(13)21(4)15(17)9-12(22)10-23-16-19-18-11-20(16)3/h5-9,11H,10H2,1-4H3/b15-9-.
What are the key properties of (3Z)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
(3Z)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 328.44 g/mol, XLogP of 2.79, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 2513736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).