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

C11H10N4OS — CID 6449597

IUPAC(E)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one
SMILESNn1cnnc1S/C=C/C(=O)c1ccccc1
InChIInChI=1S/C11H10N4OS/c12-15-8-13-14-11(15)17-7-6-10(16)9-4-2-1-3-5-9/h1-8H,12H2/b7-6+
InChIKeyWWVDGJKUZJXPDS-VOTSOKGWSA-N
MW246.30 g/mol
LogP1.48
Rot. Bonds4

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

(E)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one (PubChem CID 6449597) has the molecular formula C11H10N4OS and a molecular weight of 246.30 g/mol. Its IUPAC name is (E)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one
PubChem CID6449597
Molecular FormulaC11H10N4OS
Molecular Weight246.30 g/mol
Exact Mass246.06
IUPAC Name(E)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one
SMILESNn1cnnc1S/C=C/C(=O)c1ccccc1
InChIInChI=1S/C11H10N4OS/c12-15-8-13-14-11(15)17-7-6-10(16)9-4-2-1-3-5-9/h1-8H,12H2/b7-6+
InChIKeyWWVDGJKUZJXPDS-VOTSOKGWSA-N
XLogP1.48
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.30
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-3-ylsulfanyl)-2-propen-1-one
CID 1478923
2-[(4-Methyl-1,2,4-triazol-3-yl)sulfanyl]-1,2-diphenylethanone
CID 3000140
Stk071589
CID 569519
1-(4-ethylphenyl)-2-(4H-1,2,4-triazol-3-ylsulfanyl)ethanone
CID 648299
2-[(3-Amino-1h-1,2,4-triazol-5-yl)thio]-1-(4-fluorophenyl)ethanone
CID 1711484
1-(4-tert-butylphenyl)-2-(1H-1,2,4-triazol-3-ylthio)ethanone
CID 2241608
1-(4-isopropylphenyl)-2-(4H-1,2,4-triazol-3-ylthio)ethanone
CID 715443
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(2,5-difluorophenyl)ethanone
CID 2506041
1-p-Tolyl-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 576797
1,2-diphenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanone
CID 2933535
1-(2,4-Dimethyl-phenyl)-2-(4H-[1,2,4]triazol-3-ylsulfanyl)-ethanone
CID 583717
1-(4-fluorophenyl)-2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethan-1-one
CID 579500

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one?
The IUPAC name of (E)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one (CID 6449597) is (E)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one?
The canonical SMILES for (E)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one is Nn1cnnc1S/C=C/C(=O)c1ccccc1.
What is the InChIKey of (E)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one?
The InChIKey is WWVDGJKUZJXPDS-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H10N4OS/c12-15-8-13-14-11(15)17-7-6-10(16)9-4-2-1-3-5-9/h1-8H,12H2/b7-6+.
What are the key properties of (E)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one?
(E)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one has a molecular weight of 246.30 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(4-amino-1,2,4-triazol-3-yl)sulfanyl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 6449597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).