2-(4-chlorophenoxy)-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide

C14H16ClN5O3S — CID 2565392

IUPAC2-(4-chlorophenoxy)-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide
SMILESCc1nnc(SCC(=O)NNC(=O)COc2ccc(Cl)cc2)n1C
InChIInChI=1S/C14H16ClN5O3S/c1-9-16-19-14(20(9)2)24-8-13(22)18-17-12(21)7-23-11-5-3-10(15)4-6-11/h3-6H,7-8H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyKNEKJJXLRZUIBC-UHFFFAOYSA-N
MW369.83 g/mol
LogP1.10
Rot. Bonds6

About 2-(4-chlorophenoxy)-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide

2-(4-chlorophenoxy)-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide (PubChem CID 2565392) has the molecular formula C14H16ClN5O3S and a molecular weight of 369.83 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide.

Molecular Properties

Compound Name2-(4-chlorophenoxy)-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide
PubChem CID2565392
Molecular FormulaC14H16ClN5O3S
Molecular Weight369.83 g/mol
Exact Mass369.07
IUPAC Name2-(4-chlorophenoxy)-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide
SMILESCc1nnc(SCC(=O)NNC(=O)COc2ccc(Cl)cc2)n1C
InChIInChI=1S/C14H16ClN5O3S/c1-9-16-19-14(20(9)2)24-8-13(22)18-17-12(21)7-23-11-5-3-10(15)4-6-11/h3-6H,7-8H2,1-2H3,(H,17,21)(H,18,22)
InChIKeyKNEKJJXLRZUIBC-UHFFFAOYSA-N
XLogP1.10
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 51.10
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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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenoxy)-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide?
The IUPAC name of 2-(4-chlorophenoxy)-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide (CID 2565392) is 2-(4-chlorophenoxy)-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide?
The canonical SMILES for 2-(4-chlorophenoxy)-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide is Cc1nnc(SCC(=O)NNC(=O)COc2ccc(Cl)cc2)n1C.
What is the InChIKey of 2-(4-chlorophenoxy)-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide?
The InChIKey is KNEKJJXLRZUIBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O3S/c1-9-16-19-14(20(9)2)24-8-13(22)18-17-12(21)7-23-11-5-3-10(15)4-6-11/h3-6H,7-8H2,1-2H3,(H,17,21)(H,18,22).
What are the key properties of 2-(4-chlorophenoxy)-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide?
2-(4-chlorophenoxy)-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide has a molecular weight of 369.83 g/mol, XLogP of 1.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]acetohydrazide is sourced from PubChem (CID 2565392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).