(E)-1-(3-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one

C12H10FN3OS — CID 129175119

IUPAC(E)-1-(3-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one
SMILESCn1cnnc1S/C=C/C(=O)c1cccc(F)c1
InChIInChI=1S/C12H10FN3OS/c1-16-8-14-15-12(16)18-6-5-11(17)9-3-2-4-10(13)7-9/h2-8H,1H3/b6-5+
InChIKeyXKKREQGEIKZDIV-AATRIKPKSA-N
MW263.30 g/mol
LogP2.44
Rot. Bonds4

About (E)-1-(3-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one

(E)-1-(3-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one (PubChem CID 129175119) has the molecular formula C12H10FN3OS and a molecular weight of 263.30 g/mol. Its IUPAC name is (E)-1-(3-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(3-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one
PubChem CID129175119
Molecular FormulaC12H10FN3OS
Molecular Weight263.30 g/mol
Exact Mass263.05
IUPAC Name(E)-1-(3-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one
SMILESCn1cnnc1S/C=C/C(=O)c1cccc(F)c1
InChIInChI=1S/C12H10FN3OS/c1-16-8-14-15-12(16)18-6-5-11(17)9-3-2-4-10(13)7-9/h2-8H,1H3/b6-5+
InChIKeyXKKREQGEIKZDIV-AATRIKPKSA-N
XLogP2.44
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(3-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(3-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one (CID 129175119) is (E)-1-(3-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(3-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(3-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one is Cn1cnnc1S/C=C/C(=O)c1cccc(F)c1.
What is the InChIKey of (E)-1-(3-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one?
The InChIKey is XKKREQGEIKZDIV-AATRIKPKSA-N. The full InChI is InChI=1S/C12H10FN3OS/c1-16-8-14-15-12(16)18-6-5-11(17)9-3-2-4-10(13)7-9/h2-8H,1H3/b6-5+.
What are the key properties of (E)-1-(3-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one?
(E)-1-(3-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one has a molecular weight of 263.30 g/mol, XLogP of 2.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-fluorophenyl)-3-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]prop-2-en-1-one is sourced from PubChem (CID 129175119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).