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

C19H20N6O2S — CID 1143263

IUPACN'-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide
SMILESCCn1c(SCC(=O)NNC(=O)Cc2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C19H20N6O2S/c1-2-25-18(15-8-10-20-11-9-15)23-24-19(25)28-13-17(27)22-21-16(26)12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,21,26)(H,22,27)
InChIKeyBORSGCPBWKHIRA-UHFFFAOYSA-N
MW396.48 g/mol
LogP1.84
Rot. Bonds7

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

N'-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide (PubChem CID 1143263) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is N'-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide.

Molecular Properties

Compound NameN'-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide
PubChem CID1143263
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC NameN'-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide
SMILESCCn1c(SCC(=O)NNC(=O)Cc2ccccc2)nnc1-c1ccncc1
InChIInChI=1S/C19H20N6O2S/c1-2-25-18(15-8-10-20-11-9-15)23-24-19(25)28-13-17(27)22-21-16(26)12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,21,26)(H,22,27)
InChIKeyBORSGCPBWKHIRA-UHFFFAOYSA-N
XLogP1.84
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 51.84
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-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide?
The IUPAC name of N'-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide (CID 1143263) is N'-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide.
What is the SMILES notation for N'-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide?
The canonical SMILES for N'-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide is CCn1c(SCC(=O)NNC(=O)Cc2ccccc2)nnc1-c1ccncc1.
What is the InChIKey of N'-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide?
The InChIKey is BORSGCPBWKHIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-2-25-18(15-8-10-20-11-9-15)23-24-19(25)28-13-17(27)22-21-16(26)12-14-6-4-3-5-7-14/h3-11H,2,12-13H2,1H3,(H,21,26)(H,22,27).
What are the key properties of N'-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide?
N'-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide has a molecular weight of 396.48 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4-ethyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-2-phenylacetohydrazide is sourced from PubChem (CID 1143263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).