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

C20H18FN5O2S — CID 56578279

IUPAC(E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Oc2cccnc2)c(F)c1)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C20H18FN5O2S/c21-16-10-13(3-7-17(16)28-15-2-1-9-22-11-15)4-8-19(27)23-12-18-24-25-20(29)26(18)14-5-6-14/h1-4,7-11,14H,5-6,12H2,(H,23,27)(H,25,29)/b8-4+
InChIKeyCOXXREWHLXTUDD-XBXARRHUSA-N
MW411.46 g/mol
LogP3.93
Rot. Bonds7

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

(E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide (PubChem CID 56578279) has the molecular formula C20H18FN5O2S and a molecular weight of 411.46 g/mol. Its IUPAC name is (E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide
PubChem CID56578279
Molecular FormulaC20H18FN5O2S
Molecular Weight411.46 g/mol
Exact Mass411.12
IUPAC Name(E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide
SMILESO=C(/C=C/c1ccc(Oc2cccnc2)c(F)c1)NCc1n[nH]c(=S)n1C1CC1
InChIInChI=1S/C20H18FN5O2S/c21-16-10-13(3-7-17(16)28-15-2-1-9-22-11-15)4-8-19(27)23-12-18-24-25-20(29)26(18)14-5-6-14/h1-4,7-11,14H,5-6,12H2,(H,23,27)(H,25,29)/b8-4+
InChIKeyCOXXREWHLXTUDD-XBXARRHUSA-N
XLogP3.93
TPSA84.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 53.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide (CID 56578279) is (E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide is O=C(/C=C/c1ccc(Oc2cccnc2)c(F)c1)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-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide?
The InChIKey is COXXREWHLXTUDD-XBXARRHUSA-N. The full InChI is InChI=1S/C20H18FN5O2S/c21-16-10-13(3-7-17(16)28-15-2-1-9-22-11-15)4-8-19(27)23-12-18-24-25-20(29)26(18)14-5-6-14/h1-4,7-11,14H,5-6,12H2,(H,23,27)(H,25,29)/b8-4+.
What are the key properties of (E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide?
(E)-N-[(4-cyclopropyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-3-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide has a molecular weight of 411.46 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-(3-fluoro-4-pyridin-3-yloxyphenyl)prop-2-enamide is sourced from PubChem (CID 56578279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).