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

C19H20N6O2S — CID 1455166

IUPACN'-[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
SMILESCCCn1c(SCC(=O)NNC(=O)c2ccccc2)nnc1-c1cccnc1
InChIInChI=1S/C19H20N6O2S/c1-2-11-25-17(15-9-6-10-20-12-15)22-24-19(25)28-13-16(26)21-23-18(27)14-7-4-3-5-8-14/h3-10,12H,2,11,13H2,1H3,(H,21,26)(H,23,27)
InChIKeyOYXGTNLTYCNUFO-UHFFFAOYSA-N
MW396.48 g/mol
LogP2.30
Rot. Bonds7

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

N'-[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide (PubChem CID 1455166) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is N'-[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound NameN'-[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
PubChem CID1455166
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC NameN'-[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
SMILESCCCn1c(SCC(=O)NNC(=O)c2ccccc2)nnc1-c1cccnc1
InChIInChI=1S/C19H20N6O2S/c1-2-11-25-17(15-9-6-10-20-12-15)22-24-19(25)28-13-16(26)21-23-18(27)14-7-4-3-5-8-14/h3-10,12H,2,11,13H2,1H3,(H,21,26)(H,23,27)
InChIKeyOYXGTNLTYCNUFO-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
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-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The IUPAC name of N'-[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide (CID 1455166) is N'-[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for N'-[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for N'-[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide is CCCn1c(SCC(=O)NNC(=O)c2ccccc2)nnc1-c1cccnc1.
What is the InChIKey of N'-[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The InChIKey is OYXGTNLTYCNUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c1-2-11-25-17(15-9-6-10-20-12-15)22-24-19(25)28-13-16(26)21-23-18(27)14-7-4-3-5-8-14/h3-10,12H,2,11,13H2,1H3,(H,21,26)(H,23,27).
What are the key properties of N'-[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
N'-[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide has a molecular weight of 396.48 g/mol, XLogP of 2.30, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4-propyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 1455166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).