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

C21H23N5O4S — CID 1133030

IUPACN'-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide
SMILESCOc1ccc(OCc2nnc(SCC(=O)NNC(=O)c3ccc(C)cc3)n2C)cc1
InChIInChI=1S/C21H23N5O4S/c1-14-4-6-15(7-5-14)20(28)24-23-19(27)13-31-21-25-22-18(26(21)2)12-30-17-10-8-16(29-3)9-11-17/h4-11H,12-13H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyTZLSUDRXISJNIB-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.26
Rot. Bonds8

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

N'-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide (PubChem CID 1133030) has the molecular formula C21H23N5O4S and a molecular weight of 441.51 g/mol. Its IUPAC name is N'-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide
PubChem CID1133030
Molecular FormulaC21H23N5O4S
Molecular Weight441.51 g/mol
Exact Mass441.15
IUPAC NameN'-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide
SMILESCOc1ccc(OCc2nnc(SCC(=O)NNC(=O)c3ccc(C)cc3)n2C)cc1
InChIInChI=1S/C21H23N5O4S/c1-14-4-6-15(7-5-14)20(28)24-23-19(27)13-31-21-25-22-18(26(21)2)12-30-17-10-8-16(29-3)9-11-17/h4-11H,12-13H2,1-3H3,(H,23,27)(H,24,28)
InChIKeyTZLSUDRXISJNIB-UHFFFAOYSA-N
XLogP2.26
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide?
The IUPAC name of N'-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide (CID 1133030) is N'-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide.
What is the SMILES notation for N'-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide?
The canonical SMILES for N'-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide is COc1ccc(OCc2nnc(SCC(=O)NNC(=O)c3ccc(C)cc3)n2C)cc1.
What is the InChIKey of N'-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide?
The InChIKey is TZLSUDRXISJNIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O4S/c1-14-4-6-15(7-5-14)20(28)24-23-19(27)13-31-21-25-22-18(26(21)2)12-30-17-10-8-16(29-3)9-11-17/h4-11H,12-13H2,1-3H3,(H,23,27)(H,24,28).
What are the key properties of N'-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide?
N'-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide has a molecular weight of 441.51 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[5-[(4-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide is sourced from PubChem (CID 1133030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).