N'-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide

C19H20N6O3S — CID 1151723

IUPACN'-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide
SMILESCCn1c(SCC(=O)NNC(=O)c2ccc(OC)cc2)nnc1-c1cccnc1
InChIInChI=1S/C19H20N6O3S/c1-3-25-17(14-5-4-10-20-11-14)22-24-19(25)29-12-16(26)21-23-18(27)13-6-8-15(28-2)9-7-13/h4-11H,3,12H2,1-2H3,(H,21,26)(H,23,27)
InChIKeyBZAWWFJUFRISCA-UHFFFAOYSA-N
MW412.48 g/mol
LogP1.92
Rot. Bonds7

About N'-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide

N'-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide (PubChem CID 1151723) has the molecular formula C19H20N6O3S and a molecular weight of 412.48 g/mol. Its IUPAC name is N'-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide
PubChem CID1151723
Molecular FormulaC19H20N6O3S
Molecular Weight412.48 g/mol
Exact Mass412.13
IUPAC NameN'-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide
SMILESCCn1c(SCC(=O)NNC(=O)c2ccc(OC)cc2)nnc1-c1cccnc1
InChIInChI=1S/C19H20N6O3S/c1-3-25-17(14-5-4-10-20-11-14)22-24-19(25)29-12-16(26)21-23-18(27)13-6-8-15(28-2)9-7-13/h4-11H,3,12H2,1-2H3,(H,21,26)(H,23,27)
InChIKeyBZAWWFJUFRISCA-UHFFFAOYSA-N
XLogP1.92
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.48
LogP ≤ 51.92
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-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide?
The IUPAC name of N'-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide (CID 1151723) is N'-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide.
What is the SMILES notation for N'-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide?
The canonical SMILES for N'-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide is CCn1c(SCC(=O)NNC(=O)c2ccc(OC)cc2)nnc1-c1cccnc1.
What is the InChIKey of N'-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide?
The InChIKey is BZAWWFJUFRISCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3S/c1-3-25-17(14-5-4-10-20-11-14)22-24-19(25)29-12-16(26)21-23-18(27)13-6-8-15(28-2)9-7-13/h4-11H,3,12H2,1-2H3,(H,21,26)(H,23,27).
What are the key properties of N'-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide?
N'-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide has a molecular weight of 412.48 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide is sourced from PubChem (CID 1151723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).