2-hydroxy-N'-[2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide

C24H21N5O5S — CID 3168518

IUPAC2-hydroxy-N'-[2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESCOc1ccccc1-n1c(SCC(=O)NNC(=O)c2ccccc2O)nnc1-c1ccccc1O
InChIInChI=1S/C24H21N5O5S/c1-34-20-13-7-4-10-17(20)29-22(15-8-2-5-11-18(15)30)26-28-24(29)35-14-21(32)25-27-23(33)16-9-3-6-12-19(16)31/h2-13,30-31H,14H2,1H3,(H,25,32)(H,27,33)
InChIKeyMHPMUQSTKVWFPF-UHFFFAOYSA-N
MW491.53 g/mol
LogP2.91
Rot. Bonds7

About 2-hydroxy-N'-[2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide

2-hydroxy-N'-[2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (PubChem CID 3168518) has the molecular formula C24H21N5O5S and a molecular weight of 491.53 g/mol. Its IUPAC name is 2-hydroxy-N'-[2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name2-hydroxy-N'-[2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
PubChem CID3168518
Molecular FormulaC24H21N5O5S
Molecular Weight491.53 g/mol
Exact Mass491.13
IUPAC Name2-hydroxy-N'-[2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
SMILESCOc1ccccc1-n1c(SCC(=O)NNC(=O)c2ccccc2O)nnc1-c1ccccc1O
InChIInChI=1S/C24H21N5O5S/c1-34-20-13-7-4-10-17(20)29-22(15-8-2-5-11-18(15)30)26-28-24(29)35-14-21(32)25-27-23(33)16-9-3-6-12-19(16)31/h2-13,30-31H,14H2,1H3,(H,25,32)(H,27,33)
InChIKeyMHPMUQSTKVWFPF-UHFFFAOYSA-N
XLogP2.91
TPSA138.60 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.53
LogP ≤ 52.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-hydroxy-N'-[2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The IUPAC name of 2-hydroxy-N'-[2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide (CID 3168518) is 2-hydroxy-N'-[2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 2-hydroxy-N'-[2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 2-hydroxy-N'-[2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is COc1ccccc1-n1c(SCC(=O)NNC(=O)c2ccccc2O)nnc1-c1ccccc1O.
What is the InChIKey of 2-hydroxy-N'-[2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
The InChIKey is MHPMUQSTKVWFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N5O5S/c1-34-20-13-7-4-10-17(20)29-22(15-8-2-5-11-18(15)30)26-28-24(29)35-14-21(32)25-27-23(33)16-9-3-6-12-19(16)31/h2-13,30-31H,14H2,1H3,(H,25,32)(H,27,33).
What are the key properties of 2-hydroxy-N'-[2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide?
2-hydroxy-N'-[2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide has a molecular weight of 491.53 g/mol, XLogP of 2.91, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N'-[2-[[5-(2-hydroxyphenyl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 3168518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).