(E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide

C19H17FN4OS2 — CID 56537578

IUPAC(E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccc(F)cc2)s1)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C19H17FN4OS2/c20-13-3-1-12(2-4-13)16-9-7-15(27-16)8-10-18(25)21-11-17-22-23-19(26)24(17)14-5-6-14/h1-4,7-10,14H,5-6,11H2,(H,21,25)(H,23,26)/b10-8+
InChIKeyZCXBQHYOKQFDMP-CSKARUKUSA-N
MW400.50 g/mol
LogP4.47
Rot. Bonds6

About (E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide

(E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide (PubChem CID 56537578) has the molecular formula C19H17FN4OS2 and a molecular weight of 400.50 g/mol. Its IUPAC name is (E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide
PubChem CID56537578
Molecular FormulaC19H17FN4OS2
Molecular Weight400.50 g/mol
Exact Mass400.08
IUPAC Name(E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide
SMILESO=C(/C=C/c1ccc(-c2ccc(F)cc2)s1)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C19H17FN4OS2/c20-13-3-1-12(2-4-13)16-9-7-15(27-16)8-10-18(25)21-11-17-22-23-19(26)24(17)14-5-6-14/h1-4,7-10,14H,5-6,11H2,(H,21,25)(H,23,26)/b10-8+
InChIKeyZCXBQHYOKQFDMP-CSKARUKUSA-N
XLogP4.47
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide 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 (E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide?
The IUPAC name of (E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide (CID 56537578) is (E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide?
The canonical SMILES for (E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide is O=C(/C=C/c1ccc(-c2ccc(F)cc2)s1)NCc1n[nH]c(=S)n1C1CC1.
What is the InChIKey of (E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide?
The InChIKey is ZCXBQHYOKQFDMP-CSKARUKUSA-N. The full InChI is InChI=1S/C19H17FN4OS2/c20-13-3-1-12(2-4-13)16-9-7-15(27-16)8-10-18(25)21-11-17-22-23-19(26)24(17)14-5-6-14/h1-4,7-10,14H,5-6,11H2,(H,21,25)(H,23,26)/b10-8+.
What are the key properties of (E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide?
(E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide has a molecular weight of 400.50 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-[5-(4-fluorophenyl)thiophen-2-yl]prop-2-enamide is sourced from PubChem (CID 56537578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).