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

C13H11ClF3N5O2S — CID 3907265

IUPAC4-chloro-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESCn1c(SCC(=O)NNC(=O)c2ccc(Cl)cc2)nnc1C(F)(F)F
InChIInChI=1S/C13H11ClF3N5O2S/c1-22-11(13(15,16)17)20-21-12(22)25-6-9(23)18-19-10(24)7-2-4-8(14)5-3-7/h2-5H,6H2,1H3,(H,18,23)(H,19,24)
InChIKeyDXFODFYKDPQWTM-UHFFFAOYSA-N
MW393.78 g/mol
LogP2.04
Rot. Bonds4

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

4-chloro-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (PubChem CID 3907265) has the molecular formula C13H11ClF3N5O2S and a molecular weight of 393.78 g/mol. Its IUPAC name is 4-chloro-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
PubChem CID3907265
Molecular FormulaC13H11ClF3N5O2S
Molecular Weight393.78 g/mol
Exact Mass393.03
IUPAC Name4-chloro-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESCn1c(SCC(=O)NNC(=O)c2ccc(Cl)cc2)nnc1C(F)(F)F
InChIInChI=1S/C13H11ClF3N5O2S/c1-22-11(13(15,16)17)20-21-12(22)25-6-9(23)18-19-10(24)7-2-4-8(14)5-3-7/h2-5H,6H2,1H3,(H,18,23)(H,19,24)
InChIKeyDXFODFYKDPQWTM-UHFFFAOYSA-N
XLogP2.04
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.78
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-chloro-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide with MolForge

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Launch Full Analysis

Related Compounds

N'-{2-[(5-Isopropyl-4-methyl-1,2,4-triazol-3-YL)sulfanyl]acetyl}-4-methylbenzohydrazide
CID 855581
N'-[2-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-fluorobenzohydrazide
CID 2081874
N'-{2-[(5-Isopropyl-4-methyl-1,2,4-triazol-3-YL)sulfanyl]acetyl}-3-methylbenzohydrazide
CID 3217135
N'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 3217162
N'-[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 7845119
N'-[(4-chlorophenyl)carbonyl]-2-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]acetohydrazide
CID 864615
4-chloro-N-[(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-ethyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
CID 6497736
4-chloro-N-[(5-{[2-(4,5-dihydro-1,3-thiazol-2-ylamino)-2-oxoethyl]sulfanyl}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
CID 6497731
2-{[5-(4-chlorophenyl)-4-methyl-4H-1,2,4-triazol-3-yl]sulfanyl}-N'-(phenylacetyl)acetohydrazide
CID 1373575
4-chloro-N'-[2-[[5-methyl-4-(oxolan-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 3168437
4-Chloro-benzoic acid N'-{2-[4-(2-methoxy-ethyl)-5-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetyl}-hydrazide
CID 3172851
N-{[5-(allylsulfanyl)-4-ethyl-4H-1,2,4-triazol-3-yl]methyl}-4-chlorobenzenecarboxamide
CID 3346295

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The IUPAC name of 4-chloro-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (CID 3907265) is 4-chloro-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 4-chloro-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 4-chloro-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is Cn1c(SCC(=O)NNC(=O)c2ccc(Cl)cc2)nnc1C(F)(F)F.
What is the InChIKey of 4-chloro-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The InChIKey is DXFODFYKDPQWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClF3N5O2S/c1-22-11(13(15,16)17)20-21-12(22)25-6-9(23)18-19-10(24)7-2-4-8(14)5-3-7/h2-5H,6H2,1H3,(H,18,23)(H,19,24).
What are the key properties of 4-chloro-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
4-chloro-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide has a molecular weight of 393.78 g/mol, XLogP of 2.04, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 3907265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).