N'-[2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)benzohydrazide

C18H16F3N5O2S2 — CID 3730150

IUPACN'-[2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)benzohydrazide
SMILESCn1c(Cc2ccsc2)nnc1SCC(=O)NNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N5O2S2/c1-26-14(8-11-6-7-29-9-11)22-25-17(26)30-10-15(27)23-24-16(28)12-2-4-13(5-3-12)18(19,20)21/h2-7,9H,8,10H2,1H3,(H,23,27)(H,24,28)
InChIKeyAENMBYOAIYLHKH-UHFFFAOYSA-N
MW455.49 g/mol
LogP3.04
Rot. Bonds6

About N'-[2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)benzohydrazide

N'-[2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)benzohydrazide (PubChem CID 3730150) has the molecular formula C18H16F3N5O2S2 and a molecular weight of 455.49 g/mol. Its IUPAC name is N'-[2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)benzohydrazide.

Molecular Properties

Compound NameN'-[2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)benzohydrazide
PubChem CID3730150
Molecular FormulaC18H16F3N5O2S2
Molecular Weight455.49 g/mol
Exact Mass455.07
IUPAC NameN'-[2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)benzohydrazide
SMILESCn1c(Cc2ccsc2)nnc1SCC(=O)NNC(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N5O2S2/c1-26-14(8-11-6-7-29-9-11)22-25-17(26)30-10-15(27)23-24-16(28)12-2-4-13(5-3-12)18(19,20)21/h2-7,9H,8,10H2,1H3,(H,23,27)(H,24,28)
InChIKeyAENMBYOAIYLHKH-UHFFFAOYSA-N
XLogP3.04
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.49
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-Methyl-benzoic acid N'-[2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 855581
4-Methyl-benzoic acid N'-[2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 855582
N'-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 2081874
3-Methyl-benzoic acid N'-[2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 3217135
Benzoic acid N'-[2-(5-cyclopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 3217162
3,5-difluoro-N-hydroxy-4-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide
CID 135357520
N-hydroxy-4-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]benzamide
CID 135357669
1-(4-Fluorophenyl)-2-[[4-prop-2-enyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 666732
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-1-thiophen-2-ylethylideneamino]benzamide
CID 6001580
4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-N-[(E)-thiophen-2-ylmethylideneamino]benzamide
CID 6902473
4-Methyl-benzoic acid N'-[2-(5-cyclopropyl-4-ethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 1460483
4-Methyl-benzoic acid N'-[2-(4-ethyl-5-isopropyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 1457162

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)benzohydrazide?
The IUPAC name of N'-[2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)benzohydrazide (CID 3730150) is N'-[2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)benzohydrazide.
What is the SMILES notation for N'-[2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)benzohydrazide?
The canonical SMILES for N'-[2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)benzohydrazide is Cn1c(Cc2ccsc2)nnc1SCC(=O)NNC(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N'-[2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)benzohydrazide?
The InChIKey is AENMBYOAIYLHKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2S2/c1-26-14(8-11-6-7-29-9-11)22-25-17(26)30-10-15(27)23-24-16(28)12-2-4-13(5-3-12)18(19,20)21/h2-7,9H,8,10H2,1H3,(H,23,27)(H,24,28).
What are the key properties of N'-[2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)benzohydrazide?
N'-[2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)benzohydrazide has a molecular weight of 455.49 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[4-methyl-5-(thiophen-3-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-(trifluoromethyl)benzohydrazide is sourced from PubChem (CID 3730150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).