N'-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide

C19H18ClN5O2S — CID 1373575

IUPACN'-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
SMILESCn1c(SCC(=O)NNC(=O)Cc2ccccc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN5O2S/c1-25-18(14-7-9-15(20)10-8-14)23-24-19(25)28-12-17(27)22-21-16(26)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,21,26)(H,22,27)
InChIKeyUBUDSTDHZNNRKE-UHFFFAOYSA-N
MW415.91 g/mol
LogP2.62
Rot. Bonds6

About N'-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide

N'-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide (PubChem CID 1373575) has the molecular formula C19H18ClN5O2S and a molecular weight of 415.91 g/mol. Its IUPAC name is N'-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide.

Molecular Properties

Compound NameN'-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
PubChem CID1373575
Molecular FormulaC19H18ClN5O2S
Molecular Weight415.91 g/mol
Exact Mass415.09
IUPAC NameN'-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide
SMILESCn1c(SCC(=O)NNC(=O)Cc2ccccc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C19H18ClN5O2S/c1-25-18(14-7-9-15(20)10-8-14)23-24-19(25)28-12-17(27)22-21-16(26)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,21,26)(H,22,27)
InChIKeyUBUDSTDHZNNRKE-UHFFFAOYSA-N
XLogP2.62
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.91
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide?
The IUPAC name of N'-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide (CID 1373575) is N'-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide.
What is the SMILES notation for N'-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide?
The canonical SMILES for N'-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide is Cn1c(SCC(=O)NNC(=O)Cc2ccccc2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of N'-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide?
The InChIKey is UBUDSTDHZNNRKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O2S/c1-25-18(14-7-9-15(20)10-8-14)23-24-19(25)28-12-17(27)22-21-16(26)11-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,21,26)(H,22,27).
What are the key properties of N'-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide?
N'-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide has a molecular weight of 415.91 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2-phenylacetohydrazide is sourced from PubChem (CID 1373575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).