(3Z)-1-(1H-1,2,4-triazol-5-ylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

C16H18N4OS — CID 2334445

IUPAC(3Z)-1-(1H-1,2,4-triazol-5-ylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C\C(=O)CSc2ncn[nH]2)C(C)(C)c2ccccc21
InChIInChI=1S/C16H18N4OS/c1-16(2)12-6-4-5-7-13(12)20(3)14(16)8-11(21)9-22-15-17-10-18-19-15/h4-8,10H,9H2,1-3H3,(H,17,18,19)/b14-8-
InChIKeyHFWBKEVQOKLGCQ-ZSOIEALJSA-N
MW314.41 g/mol
LogP2.78
Rot. Bonds4

About (3Z)-1-(1H-1,2,4-triazol-5-ylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one

(3Z)-1-(1H-1,2,4-triazol-5-ylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (PubChem CID 2334445) has the molecular formula C16H18N4OS and a molecular weight of 314.41 g/mol. Its IUPAC name is (3Z)-1-(1H-1,2,4-triazol-5-ylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.

Molecular Properties

Compound Name(3Z)-1-(1H-1,2,4-triazol-5-ylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
PubChem CID2334445
Molecular FormulaC16H18N4OS
Molecular Weight314.41 g/mol
Exact Mass314.12
IUPAC Name(3Z)-1-(1H-1,2,4-triazol-5-ylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
SMILESCN1/C(=C\C(=O)CSc2ncn[nH]2)C(C)(C)c2ccccc21
InChIInChI=1S/C16H18N4OS/c1-16(2)12-6-4-5-7-13(12)20(3)14(16)8-11(21)9-22-15-17-10-18-19-15/h4-8,10H,9H2,1-3H3,(H,17,18,19)/b14-8-
InChIKeyHFWBKEVQOKLGCQ-ZSOIEALJSA-N
XLogP2.78
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3Z)-1-(1H-1,2,4-triazol-5-ylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one with MolForge

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Launch Full Analysis

Related Compounds

N-(2-ethylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 718726
N-tert-butylphenyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)acetamide
CID 2241602
(3Z)-1-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 2513736
1-[4-(propan-2-yl)phenyl]-3-(4H-1,2,4-triazol-3-ylsulfanyl)pyrrolidine-2,5-dione
CID 2927108
2,2,4-trimethyl-1-[(4H-1,2,4-triazol-3-ylthio)acetyl]-1,2-dihydroquinoline
CID 673638
2,2,4,6-tetramethyl-1-[(4H-1,2,4-triazol-3-ylthio)acetyl]-1,2-dihydroquinoline
CID 702897
2,2,4,7-tetramethyl-1-[(4H-1,2,4-triazol-3-ylthio)acetyl]-1,2-dihydroquinoline
CID 698449
2-(4H-1,2,4-triazol-3-ylthio)-1-indolinylethan-1-one
CID 712213
1-(4,4-dimethyl-1-sulfanylidenedithiolo[3,4-c]quinolin-5-yl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2302421
2,2,4-trimethyl-4-phenyl-1-[(4H-1,2,4-triazol-3-ylsulfanyl)acetyl]-1,2,3,4-tetrahydroquinoline
CID 2874659
(3Z)-1-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one
CID 6186268
2-(4H-[1,2,4]Triazol-3-ylsulfanyl)-1-(4,4,7-trimethyl-1-thioxo-1,4-dihydro-2,3-dithia-5-azacyclopenta[a]naphthalen-5-yl)-ethanone
CID 621944

Frequently Asked Questions

What is the IUPAC name of (3Z)-1-(1H-1,2,4-triazol-5-ylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The IUPAC name of (3Z)-1-(1H-1,2,4-triazol-5-ylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one (CID 2334445) is (3Z)-1-(1H-1,2,4-triazol-5-ylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one.
What is the SMILES notation for (3Z)-1-(1H-1,2,4-triazol-5-ylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The canonical SMILES for (3Z)-1-(1H-1,2,4-triazol-5-ylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is CN1/C(=C\C(=O)CSc2ncn[nH]2)C(C)(C)c2ccccc21.
What is the InChIKey of (3Z)-1-(1H-1,2,4-triazol-5-ylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
The InChIKey is HFWBKEVQOKLGCQ-ZSOIEALJSA-N. The full InChI is InChI=1S/C16H18N4OS/c1-16(2)12-6-4-5-7-13(12)20(3)14(16)8-11(21)9-22-15-17-10-18-19-15/h4-8,10H,9H2,1-3H3,(H,17,18,19)/b14-8-.
What are the key properties of (3Z)-1-(1H-1,2,4-triazol-5-ylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one?
(3Z)-1-(1H-1,2,4-triazol-5-ylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one has a molecular weight of 314.41 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-(1H-1,2,4-triazol-5-ylsulfanyl)-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one is sourced from PubChem (CID 2334445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).