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

C16H19N5O3S — CID 1457510

IUPACN'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)CSc2nnc(C3CC3)n2C)cc1
InChIInChI=1S/C16H19N5O3S/c1-21-14(10-3-4-10)18-20-16(21)25-9-13(22)17-19-15(23)11-5-7-12(24-2)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,17,22)(H,19,23)
InChIKeyJZIMQBITBSCLOA-UHFFFAOYSA-N
MW361.43 g/mol
LogP1.25
Rot. Bonds6

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

N'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide (PubChem CID 1457510) has the molecular formula C16H19N5O3S and a molecular weight of 361.43 g/mol. Its IUPAC name is N'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide
PubChem CID1457510
Molecular FormulaC16H19N5O3S
Molecular Weight361.43 g/mol
Exact Mass361.12
IUPAC NameN'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)CSc2nnc(C3CC3)n2C)cc1
InChIInChI=1S/C16H19N5O3S/c1-21-14(10-3-4-10)18-20-16(21)25-9-13(22)17-19-15(23)11-5-7-12(24-2)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,17,22)(H,19,23)
InChIKeyJZIMQBITBSCLOA-UHFFFAOYSA-N
XLogP1.25
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.43
LogP ≤ 51.25
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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Related Compounds

2-((4-Ethyl-5-(4-methoxyphenyl)-4H-1,2,4-triazol-3-YL)sulfanyl)-N'-((E,2E)-3-(2-furyl)-2-propenylidene)acetohydrazide
CID 6885043
4-methoxy-N'-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]benzohydrazide
CID 864614
4-Methoxy-benzoic acid N'-[2-(5-isopropyl-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 1457141
N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)thio]-1-oxoethyl]-4-methoxybenzohydrazide
CID 864297
4-Methoxy-benzoic acid N'-{2-[5-(2-methoxy-phenoxymethyl)-4-methyl-4H-[1,2,4]triazol-3-ylsulfanyl]-acetyl}-hydrazide
CID 1157459
4-Methoxy-benzoic acid N'-[2-(4-methyl-5-phenoxymethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetyl]-hydrazide
CID 1176601
4-methoxy-N-({4-methyl-5-[(2-oxo-2-phenylethyl)thio]-4H-1,2,4-triazol-3-yl}methyl)benzamide
CID 1262740
N-[(4-ethyl-5-phenacylsulfanyl-1,2,4-triazol-3-yl)methyl]-2-(4-methoxyphenyl)acetamide
CID 1262768
N-[(5-{[2-(4-methoxyphenyl)-2-oxoethyl]thio}-4-methyl-4H-1,2,4-triazol-3-yl)methyl]benzamide
CID 2214578
4-methoxy-N-({4-methyl-5-[(2-phenoxyethyl)sulfanyl]-4H-1,2,4-triazol-3-yl}methyl)benzamide
CID 2221617
N-((4-ethyl-5-((2-oxo-2-phenylethyl)thio)-4H-1,2,4-triazol-3-yl)methyl)-4-methoxybenzamide
CID 2243534
N-[(4-cyclohexyl-5-methylsulfanyl-1,2,4-triazol-3-yl)methyl]-4-methoxybenzamide
CID 4048413

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide?
The IUPAC name of N'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide (CID 1457510) is N'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide.
What is the SMILES notation for N'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide?
The canonical SMILES for N'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide is COc1ccc(C(=O)NNC(=O)CSc2nnc(C3CC3)n2C)cc1.
What is the InChIKey of N'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide?
The InChIKey is JZIMQBITBSCLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O3S/c1-21-14(10-3-4-10)18-20-16(21)25-9-13(22)17-19-15(23)11-5-7-12(24-2)8-6-11/h5-8,10H,3-4,9H2,1-2H3,(H,17,22)(H,19,23).
What are the key properties of N'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide?
N'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide has a molecular weight of 361.43 g/mol, XLogP of 1.25, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(5-cyclopropyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide is sourced from PubChem (CID 1457510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).