(E)-3-[2-(difluoromethoxy)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]but-2-enamide

C15H16F2N4O2S — CID 132970136

IUPAC(E)-3-[2-(difluoromethoxy)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]but-2-enamide
SMILESC/C(=C\C(=O)NCc1n[nH]c(=S)n1C)c1ccccc1OC(F)F
InChIInChI=1S/C15H16F2N4O2S/c1-9(10-5-3-4-6-11(10)23-14(16)17)7-13(22)18-8-12-19-20-15(24)21(12)2/h3-7,14H,8H2,1-2H3,(H,18,22)(H,20,24)/b9-7+
InChIKeyBPVZKSPOONTEJQ-VQHVLOKHSA-N
MW354.38 g/mol
LogP2.80
Rot. Bonds6

About (E)-3-[2-(difluoromethoxy)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]but-2-enamide

(E)-3-[2-(difluoromethoxy)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]but-2-enamide (PubChem CID 132970136) has the molecular formula C15H16F2N4O2S and a molecular weight of 354.38 g/mol. Its IUPAC name is (E)-3-[2-(difluoromethoxy)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]but-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-(difluoromethoxy)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]but-2-enamide
PubChem CID132970136
Molecular FormulaC15H16F2N4O2S
Molecular Weight354.38 g/mol
Exact Mass354.10
IUPAC Name(E)-3-[2-(difluoromethoxy)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]but-2-enamide
SMILESC/C(=C\C(=O)NCc1n[nH]c(=S)n1C)c1ccccc1OC(F)F
InChIInChI=1S/C15H16F2N4O2S/c1-9(10-5-3-4-6-11(10)23-14(16)17)7-13(22)18-8-12-19-20-15(24)21(12)2/h3-7,14H,8H2,1-2H3,(H,18,22)(H,20,24)/b9-7+
InChIKeyBPVZKSPOONTEJQ-VQHVLOKHSA-N
XLogP2.80
TPSA71.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.80
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'}

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Related Compounds

2-(difluoromethoxy)-N-[(4-propan-2-yl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 95174171
2-chloro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 838612
2-fluoro-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]benzamide
CID 1092797
(Z)-3-[2-(difluoromethoxy)phenyl]-N-(4-hydroxy-2-methylpentyl)but-2-enamide
CID 111970449
3-(4-methoxyphenyl)-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]pent-2-enamide
CID 126810117
(Z)-3-[2-(difluoromethoxy)phenyl]-N-(1-hydroxypentan-3-yl)but-2-enamide
CID 109478866
2-methoxy-N-[4-methylsulfanyl-1-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methylamino]-1-oxobutan-2-yl]benzamide
CID 56544277
2-(2-fluorophenyl)-2-methyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]propanamide
CID 95178695
3-[2-(difluoromethoxy)phenyl]but-2-enenitrile
CID 76915986
N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-pyridin-2-ylbutanamide
CID 95174093
2-(difluoromethoxy)-N-ethylbenzamide
CID 60644731
3-benzyl-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]-4-oxophthalazine-1-carboxamide
CID 56577172

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]but-2-enamide?
The IUPAC name of (E)-3-[2-(difluoromethoxy)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]but-2-enamide (CID 132970136) is (E)-3-[2-(difluoromethoxy)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]but-2-enamide.
What is the SMILES notation for (E)-3-[2-(difluoromethoxy)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]but-2-enamide?
The canonical SMILES for (E)-3-[2-(difluoromethoxy)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]but-2-enamide is C/C(=C\C(=O)NCc1n[nH]c(=S)n1C)c1ccccc1OC(F)F.
What is the InChIKey of (E)-3-[2-(difluoromethoxy)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]but-2-enamide?
The InChIKey is BPVZKSPOONTEJQ-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H16F2N4O2S/c1-9(10-5-3-4-6-11(10)23-14(16)17)7-13(22)18-8-12-19-20-15(24)21(12)2/h3-7,14H,8H2,1-2H3,(H,18,22)(H,20,24)/b9-7+.
What are the key properties of (E)-3-[2-(difluoromethoxy)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]but-2-enamide?
(E)-3-[2-(difluoromethoxy)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]but-2-enamide has a molecular weight of 354.38 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-(difluoromethoxy)phenyl]-N-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]but-2-enamide is sourced from PubChem (CID 132970136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).