(1Z)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one

C18H22N4OS — CID 24600548

IUPAC(1Z)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
SMILESCc1nc(SC(C)C(=O)/C=C2\N(C)c3ccccc3C2(C)C)n[nH]1
InChIInChI=1S/C18H22N4OS/c1-11(24-17-19-12(2)20-21-17)15(23)10-16-18(3,4)13-8-6-7-9-14(13)22(16)5/h6-11H,1-5H3,(H,19,20,21)/b16-10-
InChIKeyNKFWYXMITWTHQD-YBEGLDIGSA-N
MW342.47 g/mol
LogP3.47
Rot. Bonds4

About (1Z)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one

(1Z)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one (PubChem CID 24600548) has the molecular formula C18H22N4OS and a molecular weight of 342.47 g/mol. Its IUPAC name is (1Z)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one.

Molecular Properties

Compound Name(1Z)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
PubChem CID24600548
Molecular FormulaC18H22N4OS
Molecular Weight342.47 g/mol
Exact Mass342.15
IUPAC Name(1Z)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
SMILESCc1nc(SC(C)C(=O)/C=C2\N(C)c3ccccc3C2(C)C)n[nH]1
InChIInChI=1S/C18H22N4OS/c1-11(24-17-19-12(2)20-21-17)15(23)10-16-18(3,4)13-8-6-7-9-14(13)22(16)5/h6-11H,1-5H3,(H,19,20,21)/b16-10-
InChIKeyNKFWYXMITWTHQD-YBEGLDIGSA-N
XLogP3.47
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1Z)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1Z)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?
The IUPAC name of (1Z)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one (CID 24600548) is (1Z)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one.
What is the SMILES notation for (1Z)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?
The canonical SMILES for (1Z)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one is Cc1nc(SC(C)C(=O)/C=C2\N(C)c3ccccc3C2(C)C)n[nH]1.
What is the InChIKey of (1Z)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?
The InChIKey is NKFWYXMITWTHQD-YBEGLDIGSA-N. The full InChI is InChI=1S/C18H22N4OS/c1-11(24-17-19-12(2)20-21-17)15(23)10-16-18(3,4)13-8-6-7-9-14(13)22(16)5/h6-11H,1-5H3,(H,19,20,21)/b16-10-.
What are the key properties of (1Z)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one?
(1Z)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one has a molecular weight of 342.47 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-3-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one is sourced from PubChem (CID 24600548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).