(Z)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one

C12H11N3OS — CID 27101086

IUPAC(Z)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one
SMILESCn1cnnc1S/C=C\C(=O)c1ccccc1
InChIInChI=1S/C12H11N3OS/c1-15-9-13-14-12(15)17-8-7-11(16)10-5-3-2-4-6-10/h2-9H,1H3/b8-7-
InChIKeyVGIZGERZMAZSFC-FPLPWBNLSA-N
MW245.31 g/mol
LogP2.30
Rot. Bonds4

About (Z)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one

(Z)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one (PubChem CID 27101086) has the molecular formula C12H11N3OS and a molecular weight of 245.31 g/mol. Its IUPAC name is (Z)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(Z)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one
PubChem CID27101086
Molecular FormulaC12H11N3OS
Molecular Weight245.31 g/mol
Exact Mass245.06
IUPAC Name(Z)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one
SMILESCn1cnnc1S/C=C\C(=O)c1ccccc1
InChIInChI=1S/C12H11N3OS/c1-15-9-13-14-12(15)17-8-7-11(16)10-5-3-2-4-6-10/h2-9H,1H3/b8-7-
InChIKeyVGIZGERZMAZSFC-FPLPWBNLSA-N
XLogP2.30
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.31
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(4-methylsulfanylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one
CID 129175106
(Z)-1-(4-ethylphenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one
CID 26987208
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylbutan-1-one
CID 43413515
(E)-3-(4-chlorophenyl)sulfanyl-1-phenylprop-2-en-1-one
CID 5367104
(Z)-1-(4-bromophenyl)-3-(1-methyltetrazol-5-yl)sulfanylprop-2-en-1-one
CID 27089166
3-tert-butylsulfanyl-1-phenylprop-2-en-1-one
CID 71439473
3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-2-oxopropanethial
CID 54472324
N-(2-benzoylphenyl)-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2521602
N-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetamide
CID 3618238
N-[(Z)-benzylideneamino]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5422030
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]cinnoline-3-carboxylic acid
CID 64622923
3-methyl-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]but-2-enoic acid
CID 76975123

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one?
The IUPAC name of (Z)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one (CID 27101086) is (Z)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (Z)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (Z)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one is Cn1cnnc1S/C=C\C(=O)c1ccccc1.
What is the InChIKey of (Z)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one?
The InChIKey is VGIZGERZMAZSFC-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H11N3OS/c1-15-9-13-14-12(15)17-8-7-11(16)10-5-3-2-4-6-10/h2-9H,1H3/b8-7-.
What are the key properties of (Z)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one?
(Z)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one has a molecular weight of 245.31 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 27101086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).