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

C15H18ClN5O3S — CID 3172851

IUPAC4-chloro-N'-[2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESCOCCn1c(C)nnc1SCC(=O)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClN5O3S/c1-10-17-20-15(21(10)7-8-24-2)25-9-13(22)18-19-14(23)11-3-5-12(16)6-4-11/h3-6H,7-9H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyLDNNCZYWRAINKS-UHFFFAOYSA-N
MW383.86 g/mol
LogP1.44
Rot. Bonds7

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

4-chloro-N'-[2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (PubChem CID 3172851) has the molecular formula C15H18ClN5O3S and a molecular weight of 383.86 g/mol. Its IUPAC name is 4-chloro-N'-[2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-[2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
PubChem CID3172851
Molecular FormulaC15H18ClN5O3S
Molecular Weight383.86 g/mol
Exact Mass383.08
IUPAC Name4-chloro-N'-[2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESCOCCn1c(C)nnc1SCC(=O)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C15H18ClN5O3S/c1-10-17-20-15(21(10)7-8-24-2)25-9-13(22)18-19-14(23)11-3-5-12(16)6-4-11/h3-6H,7-9H2,1-2H3,(H,18,22)(H,19,23)
InChIKeyLDNNCZYWRAINKS-UHFFFAOYSA-N
XLogP1.44
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.86
LogP ≤ 51.44
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 4-chloro-N'-[2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The IUPAC name of 4-chloro-N'-[2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (CID 3172851) is 4-chloro-N'-[2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 4-chloro-N'-[2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 4-chloro-N'-[2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is COCCn1c(C)nnc1SCC(=O)NNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N'-[2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The InChIKey is LDNNCZYWRAINKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN5O3S/c1-10-17-20-15(21(10)7-8-24-2)25-9-13(22)18-19-14(23)11-3-5-12(16)6-4-11/h3-6H,7-9H2,1-2H3,(H,18,22)(H,19,23).
What are the key properties of 4-chloro-N'-[2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
4-chloro-N'-[2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide has a molecular weight of 383.86 g/mol, XLogP of 1.44, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[2-[[4-(2-methoxyethyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 3172851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).