N'-[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide

C21H22ClN5O3S — CID 1135045

IUPACN'-[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide
SMILESCCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NNC(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22ClN5O3S/c1-3-27-18(12-30-17-10-8-16(22)9-11-17)23-26-21(27)31-13-19(28)24-25-20(29)15-6-4-14(2)5-7-15/h4-11H,3,12-13H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyFBMXHQFQGXSAJK-UHFFFAOYSA-N
MW459.96 g/mol
LogP3.39
Rot. Bonds8

About N'-[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide

N'-[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide (PubChem CID 1135045) has the molecular formula C21H22ClN5O3S and a molecular weight of 459.96 g/mol. Its IUPAC name is N'-[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide
PubChem CID1135045
Molecular FormulaC21H22ClN5O3S
Molecular Weight459.96 g/mol
Exact Mass459.11
IUPAC NameN'-[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide
SMILESCCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NNC(=O)c1ccc(C)cc1
InChIInChI=1S/C21H22ClN5O3S/c1-3-27-18(12-30-17-10-8-16(22)9-11-17)23-26-21(27)31-13-19(28)24-25-20(29)15-6-4-14(2)5-7-15/h4-11H,3,12-13H2,1-2H3,(H,24,28)(H,25,29)
InChIKeyFBMXHQFQGXSAJK-UHFFFAOYSA-N
XLogP3.39
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.96
LogP ≤ 53.39
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 N'-[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide?
The IUPAC name of N'-[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide (CID 1135045) is N'-[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide.
What is the SMILES notation for N'-[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide?
The canonical SMILES for N'-[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide is CCn1c(COc2ccc(Cl)cc2)nnc1SCC(=O)NNC(=O)c1ccc(C)cc1.
What is the InChIKey of N'-[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide?
The InChIKey is FBMXHQFQGXSAJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O3S/c1-3-27-18(12-30-17-10-8-16(22)9-11-17)23-26-21(27)31-13-19(28)24-25-20(29)15-6-4-14(2)5-7-15/h4-11H,3,12-13H2,1-2H3,(H,24,28)(H,25,29).
What are the key properties of N'-[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide?
N'-[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide has a molecular weight of 459.96 g/mol, XLogP of 3.39, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[5-[(4-chlorophenoxy)methyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide is sourced from PubChem (CID 1135045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).