N-tert-butyl-2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide

C19H26FN5OS — CID 9281152

IUPACN-tert-butyl-2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide
SMILESC=CCn1c(-c2ccc(F)cc2)nn(CN(C)CC(=O)NC(C)(C)C)c1=S
InChIInChI=1S/C19H26FN5OS/c1-6-11-24-17(14-7-9-15(20)10-8-14)22-25(18(24)27)13-23(5)12-16(26)21-19(2,3)4/h6-10H,1,11-13H2,2-5H3,(H,21,26)
InChIKeyDXIZJKPFPSHRIO-UHFFFAOYSA-N
MW391.52 g/mol
LogP3.21
Rot. Bonds7

About N-tert-butyl-2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide

N-tert-butyl-2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide (PubChem CID 9281152) has the molecular formula C19H26FN5OS and a molecular weight of 391.52 g/mol. Its IUPAC name is N-tert-butyl-2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide
PubChem CID9281152
Molecular FormulaC19H26FN5OS
Molecular Weight391.52 g/mol
Exact Mass391.18
IUPAC NameN-tert-butyl-2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide
SMILESC=CCn1c(-c2ccc(F)cc2)nn(CN(C)CC(=O)NC(C)(C)C)c1=S
InChIInChI=1S/C19H26FN5OS/c1-6-11-24-17(14-7-9-15(20)10-8-14)22-25(18(24)27)13-23(5)12-16(26)21-19(2,3)4/h6-10H,1,11-13H2,2-5H3,(H,21,26)
InChIKeyDXIZJKPFPSHRIO-UHFFFAOYSA-N
XLogP3.21
TPSA55.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.52
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide
CID 9317827
2-[[3-(4-methoxyphenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]-N-propan-2-ylacetamide
CID 9317858
2-[(4-benzyl-3-pyridin-4-yl-5-sulfanylidene-1,2,4-triazol-1-yl)methyl-methylamino]-N-tert-butylacetamide
CID 9281068
N-tert-butyl-2-[[3-(4-methoxyphenyl)-4-methyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide
CID 9281173
methyl (2R)-4-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl]thiomorpholine-2-carboxylate
CID 9233591
2-[[(5-chlorothiophen-2-yl)methyl-methylamino]methyl]-5-(4-methoxyphenyl)-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 9171964
5-(2-methylfuran-3-yl)-2-[[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]methyl]-4-prop-2-enyl-1,2,4-triazole-3-thione
CID 25473780
[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methyl-(thiophen-3-ylmethyl)azanium
CID 9319055
N-tert-butyl-2-[[4-(2,4-dimethylphenyl)-5-sulfanylidenetetrazol-1-yl]methyl-methylamino]acetamide
CID 9280989
N-tert-butyl-2-[[5-(3,4-dimethoxyphenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide
CID 9280916
N-tert-butyl-2-[[2-[4-(4-fluorophenyl)phthalazin-1-yl]sulfanylacetyl]-methylamino]acetamide
CID 34667199
N-cyclopropyl-2-[[5-(4-fluorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-methylamino]acetamide
CID 9286105

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide?
The IUPAC name of N-tert-butyl-2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide (CID 9281152) is N-tert-butyl-2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide is C=CCn1c(-c2ccc(F)cc2)nn(CN(C)CC(=O)NC(C)(C)C)c1=S.
What is the InChIKey of N-tert-butyl-2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide?
The InChIKey is DXIZJKPFPSHRIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5OS/c1-6-11-24-17(14-7-9-15(20)10-8-14)22-25(18(24)27)13-23(5)12-16(26)21-19(2,3)4/h6-10H,1,11-13H2,2-5H3,(H,21,26).
What are the key properties of N-tert-butyl-2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide?
N-tert-butyl-2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide has a molecular weight of 391.52 g/mol, XLogP of 3.21, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[3-(4-fluorophenyl)-4-prop-2-enyl-5-sulfanylidene-1,2,4-triazol-1-yl]methyl-methylamino]acetamide is sourced from PubChem (CID 9281152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).