3-[4-[[(2Z,4E)-hepta-2,4-dien-4-yl]sulfanylmethyl]triazol-1-yl]-N-hydroxybenzamide

C17H20N4O2S — CID 170703935

IUPAC3-[4-[[(2Z,4E)-hepta-2,4-dien-4-yl]sulfanylmethyl]triazol-1-yl]-N-hydroxybenzamide
SMILESC/C=C\C(=C/CC)SCc1cn(-c2cccc(C(=O)NO)c2)nn1
InChIInChI=1S/C17H20N4O2S/c1-3-6-16(7-4-2)24-12-14-11-21(20-18-14)15-9-5-8-13(10-15)17(22)19-23/h3,5-11,23H,4,12H2,1-2H3,(H,19,22)/b6-3-,16-7+
InChIKeyTWCVOLBZBMNBTJ-BYTXJHPBSA-N
MW344.44 g/mol
LogP3.49
Rot. Bonds7

About 3-[4-[[(2Z,4E)-hepta-2,4-dien-4-yl]sulfanylmethyl]triazol-1-yl]-N-hydroxybenzamide

3-[4-[[(2Z,4E)-hepta-2,4-dien-4-yl]sulfanylmethyl]triazol-1-yl]-N-hydroxybenzamide (PubChem CID 170703935) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-[4-[[(2Z,4E)-hepta-2,4-dien-4-yl]sulfanylmethyl]triazol-1-yl]-N-hydroxybenzamide.

Molecular Properties

Compound Name3-[4-[[(2Z,4E)-hepta-2,4-dien-4-yl]sulfanylmethyl]triazol-1-yl]-N-hydroxybenzamide
PubChem CID170703935
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name3-[4-[[(2Z,4E)-hepta-2,4-dien-4-yl]sulfanylmethyl]triazol-1-yl]-N-hydroxybenzamide
SMILESC/C=C\C(=C/CC)SCc1cn(-c2cccc(C(=O)NO)c2)nn1
InChIInChI=1S/C17H20N4O2S/c1-3-6-16(7-4-2)24-12-14-11-21(20-18-14)15-9-5-8-13(10-15)17(22)19-23/h3,5-11,23H,4,12H2,1-2H3,(H,19,22)/b6-3-,16-7+
InChIKeyTWCVOLBZBMNBTJ-BYTXJHPBSA-N
XLogP3.49
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-(2-ethylcyclopentyl)-3-[4-[[ethyl(methyl)amino]methyl]triazol-1-yl]benzamide
CID 167903909
3-[4-(1H-indol-3-ylsulfanylmethyl)triazol-1-yl]benzoic acid
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3-pyrazol-1-yl-N-[(1-pyridin-4-yltriazol-4-yl)methyl]benzamide
CID 121195995
3-pyrazol-1-yl-N-[(1-thiophen-3-yltriazol-4-yl)methyl]benzamide
CID 122275883
methyl 3-[4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]triazol-1-yl]benzoate
CID 178054633
1-(3-ethylphenyl)triazole-4-carbohydrazide
CID 112708382
2-amino-N-[[1-(3-ethylphenyl)triazol-4-yl]methyl]acetamide
CID 114777919
4-ethyl-1-(3-fluorophenyl)triazole
CID 144663333
N-[[1-(3-methoxyphenyl)triazol-4-yl]methyl]acetamide
CID 155944475
N-butan-2-yl-3-(tetrazol-1-yl)benzamide
CID 42651210
N-[4-[3-[4-(diethylaminomethyl)triazol-1-yl]anilino]phenyl]-3-methoxybenzamide
CID 66558827
N-(cyclopentylmethyl)-3-[4-(1-methylpyrrolidin-2-yl)triazol-1-yl]benzamide
CID 167819480

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2Z,4E)-hepta-2,4-dien-4-yl]sulfanylmethyl]triazol-1-yl]-N-hydroxybenzamide?
The IUPAC name of 3-[4-[[(2Z,4E)-hepta-2,4-dien-4-yl]sulfanylmethyl]triazol-1-yl]-N-hydroxybenzamide (CID 170703935) is 3-[4-[[(2Z,4E)-hepta-2,4-dien-4-yl]sulfanylmethyl]triazol-1-yl]-N-hydroxybenzamide.
What is the SMILES notation for 3-[4-[[(2Z,4E)-hepta-2,4-dien-4-yl]sulfanylmethyl]triazol-1-yl]-N-hydroxybenzamide?
The canonical SMILES for 3-[4-[[(2Z,4E)-hepta-2,4-dien-4-yl]sulfanylmethyl]triazol-1-yl]-N-hydroxybenzamide is C/C=C\C(=C/CC)SCc1cn(-c2cccc(C(=O)NO)c2)nn1.
What is the InChIKey of 3-[4-[[(2Z,4E)-hepta-2,4-dien-4-yl]sulfanylmethyl]triazol-1-yl]-N-hydroxybenzamide?
The InChIKey is TWCVOLBZBMNBTJ-BYTXJHPBSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-3-6-16(7-4-2)24-12-14-11-21(20-18-14)15-9-5-8-13(10-15)17(22)19-23/h3,5-11,23H,4,12H2,1-2H3,(H,19,22)/b6-3-,16-7+.
What are the key properties of 3-[4-[[(2Z,4E)-hepta-2,4-dien-4-yl]sulfanylmethyl]triazol-1-yl]-N-hydroxybenzamide?
3-[4-[[(2Z,4E)-hepta-2,4-dien-4-yl]sulfanylmethyl]triazol-1-yl]-N-hydroxybenzamide has a molecular weight of 344.44 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2Z,4E)-hepta-2,4-dien-4-yl]sulfanylmethyl]triazol-1-yl]-N-hydroxybenzamide is sourced from PubChem (CID 170703935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).