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

C18H18N6O2S — CID 1142960

IUPAC4-methyl-N'-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)CSc2nnc(-c3ccncc3)n2C)cc1
InChIInChI=1S/C18H18N6O2S/c1-12-3-5-14(6-4-12)17(26)22-20-15(25)11-27-18-23-21-16(24(18)2)13-7-9-19-10-8-13/h3-10H,11H2,1-2H3,(H,20,25)(H,22,26)
InChIKeyRYOIWAULHSEMPF-UHFFFAOYSA-N
MW382.45 g/mol
LogP1.74
Rot. Bonds5

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

4-methyl-N'-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide (PubChem CID 1142960) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is 4-methyl-N'-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-methyl-N'-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
PubChem CID1142960
Molecular FormulaC18H18N6O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC Name4-methyl-N'-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)CSc2nnc(-c3ccncc3)n2C)cc1
InChIInChI=1S/C18H18N6O2S/c1-12-3-5-14(6-4-12)17(26)22-20-15(25)11-27-18-23-21-16(24(18)2)13-7-9-19-10-8-13/h3-10H,11H2,1-2H3,(H,20,25)(H,22,26)
InChIKeyRYOIWAULHSEMPF-UHFFFAOYSA-N
XLogP1.74
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 51.74
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 4-methyl-N'-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The IUPAC name of 4-methyl-N'-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide (CID 1142960) is 4-methyl-N'-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 4-methyl-N'-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 4-methyl-N'-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide is Cc1ccc(C(=O)NNC(=O)CSc2nnc(-c3ccncc3)n2C)cc1.
What is the InChIKey of 4-methyl-N'-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The InChIKey is RYOIWAULHSEMPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S/c1-12-3-5-14(6-4-12)17(26)22-20-15(25)11-27-18-23-21-16(24(18)2)13-7-9-19-10-8-13/h3-10H,11H2,1-2H3,(H,20,25)(H,22,26).
What are the key properties of 4-methyl-N'-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
4-methyl-N'-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide has a molecular weight of 382.45 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N'-[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 1142960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).