(E)-3-(2,6-difluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]prop-2-enamide

C16H18F2N4OS — CID 95935142

IUPAC(E)-3-(2,6-difluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]prop-2-enamide
SMILESCC(C)c1n[nH]c(=S)n1CCNC(=O)/C=C/c1c(F)cccc1F
InChIInChI=1S/C16H18F2N4OS/c1-10(2)15-20-21-16(24)22(15)9-8-19-14(23)7-6-11-12(17)4-3-5-13(11)18/h3-7,10H,8-9H2,1-2H3,(H,19,23)(H,21,24)/b7-6+
InChIKeyPGIUAPCBWJIZFV-VOTSOKGWSA-N
MW352.41 g/mol
LogP3.17
Rot. Bonds6

About (E)-3-(2,6-difluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]prop-2-enamide

(E)-3-(2,6-difluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]prop-2-enamide (PubChem CID 95935142) has the molecular formula C16H18F2N4OS and a molecular weight of 352.41 g/mol. Its IUPAC name is (E)-3-(2,6-difluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2,6-difluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]prop-2-enamide
PubChem CID95935142
Molecular FormulaC16H18F2N4OS
Molecular Weight352.41 g/mol
Exact Mass352.12
IUPAC Name(E)-3-(2,6-difluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]prop-2-enamide
SMILESCC(C)c1n[nH]c(=S)n1CCNC(=O)/C=C/c1c(F)cccc1F
InChIInChI=1S/C16H18F2N4OS/c1-10(2)15-20-21-16(24)22(15)9-8-19-14(23)7-6-11-12(17)4-3-5-13(11)18/h3-7,10H,8-9H2,1-2H3,(H,19,23)(H,21,24)/b7-6+
InChIKeyPGIUAPCBWJIZFV-VOTSOKGWSA-N
XLogP3.17
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-3-(2,6-difluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(2,6-difluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]prop-2-enamide (CID 95935142) is (E)-3-(2,6-difluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(2,6-difluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(2,6-difluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]prop-2-enamide is CC(C)c1n[nH]c(=S)n1CCNC(=O)/C=C/c1c(F)cccc1F.
What is the InChIKey of (E)-3-(2,6-difluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]prop-2-enamide?
The InChIKey is PGIUAPCBWJIZFV-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H18F2N4OS/c1-10(2)15-20-21-16(24)22(15)9-8-19-14(23)7-6-11-12(17)4-3-5-13(11)18/h3-7,10H,8-9H2,1-2H3,(H,19,23)(H,21,24)/b7-6+.
What are the key properties of (E)-3-(2,6-difluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]prop-2-enamide?
(E)-3-(2,6-difluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]prop-2-enamide has a molecular weight of 352.41 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2,6-difluorophenyl)-N-[2-(3-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-4-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 95935142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).