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

C14H17N5O3S — CID 864297

IUPACN'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)CSc2nnc(C)n2C)cc1
InChIInChI=1S/C14H17N5O3S/c1-9-15-18-14(19(9)2)23-8-12(20)16-17-13(21)10-4-6-11(22-3)7-5-10/h4-7H,8H2,1-3H3,(H,16,20)(H,17,21)
InChIKeyYLTHTTDLKLECTK-UHFFFAOYSA-N
MW335.39 g/mol
LogP0.69
Rot. Bonds5

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

N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide (PubChem CID 864297) has the molecular formula C14H17N5O3S and a molecular weight of 335.39 g/mol. Its IUPAC name is N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide
PubChem CID864297
Molecular FormulaC14H17N5O3S
Molecular Weight335.39 g/mol
Exact Mass335.11
IUPAC NameN'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)CSc2nnc(C)n2C)cc1
InChIInChI=1S/C14H17N5O3S/c1-9-15-18-14(19(9)2)23-8-12(20)16-17-13(21)10-4-6-11(22-3)7-5-10/h4-7H,8H2,1-3H3,(H,16,20)(H,17,21)
InChIKeyYLTHTTDLKLECTK-UHFFFAOYSA-N
XLogP0.69
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 50.69
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-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide?
The IUPAC name of N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide (CID 864297) is N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide.
What is the SMILES notation for N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide?
The canonical SMILES for N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide is COc1ccc(C(=O)NNC(=O)CSc2nnc(C)n2C)cc1.
What is the InChIKey of N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide?
The InChIKey is YLTHTTDLKLECTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O3S/c1-9-15-18-14(19(9)2)23-8-12(20)16-17-13(21)10-4-6-11(22-3)7-5-10/h4-7H,8H2,1-3H3,(H,16,20)(H,17,21).
What are the key properties of N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide?
N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide has a molecular weight of 335.39 g/mol, XLogP of 0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide is sourced from PubChem (CID 864297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).