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

C16H21N5O3S — CID 1457141

IUPAC4-methoxy-N'-[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)CSc2nnc(C(C)C)n2C)cc1
InChIInChI=1S/C16H21N5O3S/c1-10(2)14-18-20-16(21(14)3)25-9-13(22)17-19-15(23)11-5-7-12(24-4)8-6-11/h5-8,10H,9H2,1-4H3,(H,17,22)(H,19,23)
InChIKeyXCJQBFRLXQAXOW-UHFFFAOYSA-N
MW363.44 g/mol
LogP1.50
Rot. Bonds6

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

4-methoxy-N'-[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide (PubChem CID 1457141) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 4-methoxy-N'-[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-methoxy-N'-[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
PubChem CID1457141
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name4-methoxy-N'-[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
SMILESCOc1ccc(C(=O)NNC(=O)CSc2nnc(C(C)C)n2C)cc1
InChIInChI=1S/C16H21N5O3S/c1-10(2)14-18-20-16(21(14)3)25-9-13(22)17-19-15(23)11-5-7-12(24-4)8-6-11/h5-8,10H,9H2,1-4H3,(H,17,22)(H,19,23)
InChIKeyXCJQBFRLXQAXOW-UHFFFAOYSA-N
XLogP1.50
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 51.50
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-methoxy-N'-[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The IUPAC name of 4-methoxy-N'-[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide (CID 1457141) is 4-methoxy-N'-[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 4-methoxy-N'-[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 4-methoxy-N'-[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide is COc1ccc(C(=O)NNC(=O)CSc2nnc(C(C)C)n2C)cc1.
What is the InChIKey of 4-methoxy-N'-[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The InChIKey is XCJQBFRLXQAXOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c1-10(2)14-18-20-16(21(14)3)25-9-13(22)17-19-15(23)11-5-7-12(24-4)8-6-11/h5-8,10H,9H2,1-4H3,(H,17,22)(H,19,23).
What are the key properties of 4-methoxy-N'-[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
4-methoxy-N'-[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide has a molecular weight of 363.44 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N'-[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 1457141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).