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

C18H18N6O3S — CID 1151711

IUPAC4-methoxy-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)CSc2nnc(-c3cccnc3)n2C)cc1
InChIInChI=1S/C18H18N6O3S/c1-24-16(13-4-3-9-19-10-13)21-23-18(24)28-11-15(25)20-22-17(26)12-5-7-14(27-2)8-6-12/h3-10H,11H2,1-2H3,(H,20,25)(H,22,26)
InChIKeyVZAIFVKTKJTLKF-UHFFFAOYSA-N
MW398.45 g/mol
LogP1.44
Rot. Bonds6

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

4-methoxy-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide (PubChem CID 1151711) has the molecular formula C18H18N6O3S and a molecular weight of 398.45 g/mol. Its IUPAC name is 4-methoxy-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-methoxy-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
PubChem CID1151711
Molecular FormulaC18H18N6O3S
Molecular Weight398.45 g/mol
Exact Mass398.12
IUPAC Name4-methoxy-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)CSc2nnc(-c3cccnc3)n2C)cc1
InChIInChI=1S/C18H18N6O3S/c1-24-16(13-4-3-9-19-10-13)21-23-18(24)28-11-15(25)20-22-17(26)12-5-7-14(27-2)8-6-12/h3-10H,11H2,1-2H3,(H,20,25)(H,22,26)
InChIKeyVZAIFVKTKJTLKF-UHFFFAOYSA-N
XLogP1.44
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.45
LogP ≤ 51.44
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 4-methoxy-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The IUPAC name of 4-methoxy-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide (CID 1151711) is 4-methoxy-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 4-methoxy-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 4-methoxy-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide is COc1ccc(C(=O)NNC(=O)CSc2nnc(-c3cccnc3)n2C)cc1.
What is the InChIKey of 4-methoxy-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The InChIKey is VZAIFVKTKJTLKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O3S/c1-24-16(13-4-3-9-19-10-13)21-23-18(24)28-11-15(25)20-22-17(26)12-5-7-14(27-2)8-6-12/h3-10H,11H2,1-2H3,(H,20,25)(H,22,26).
What are the key properties of 4-methoxy-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
4-methoxy-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide has a molecular weight of 398.45 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N'-[2-[(4-methyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 1151711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).