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

C16H21N5O2S — CID 3217135

IUPAC3-methyl-N'-[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
SMILESCc1cccc(C(=O)NNC(=O)CSc2nnc(C(C)C)n2C)c1
InChIInChI=1S/C16H21N5O2S/c1-10(2)14-18-20-16(21(14)4)24-9-13(22)17-19-15(23)12-7-5-6-11(3)8-12/h5-8,10H,9H2,1-4H3,(H,17,22)(H,19,23)
InChIKeyQZOBPVDDDHLDAC-UHFFFAOYSA-N
MW347.44 g/mol
LogP1.80
Rot. Bonds5

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

3-methyl-N'-[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide (PubChem CID 3217135) has the molecular formula C16H21N5O2S and a molecular weight of 347.44 g/mol. Its IUPAC name is 3-methyl-N'-[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name3-methyl-N'-[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
PubChem CID3217135
Molecular FormulaC16H21N5O2S
Molecular Weight347.44 g/mol
Exact Mass347.14
IUPAC Name3-methyl-N'-[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
SMILESCc1cccc(C(=O)NNC(=O)CSc2nnc(C(C)C)n2C)c1
InChIInChI=1S/C16H21N5O2S/c1-10(2)14-18-20-16(21(14)4)24-9-13(22)17-19-15(23)12-7-5-6-11(3)8-12/h5-8,10H,9H2,1-4H3,(H,17,22)(H,19,23)
InChIKeyQZOBPVDDDHLDAC-UHFFFAOYSA-N
XLogP1.80
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-methyl-N'-[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The IUPAC name of 3-methyl-N'-[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide (CID 3217135) is 3-methyl-N'-[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 3-methyl-N'-[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 3-methyl-N'-[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide is Cc1cccc(C(=O)NNC(=O)CSc2nnc(C(C)C)n2C)c1.
What is the InChIKey of 3-methyl-N'-[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The InChIKey is QZOBPVDDDHLDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O2S/c1-10(2)14-18-20-16(21(14)4)24-9-13(22)17-19-15(23)12-7-5-6-11(3)8-12/h5-8,10H,9H2,1-4H3,(H,17,22)(H,19,23).
What are the key properties of 3-methyl-N'-[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
3-methyl-N'-[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide has a molecular weight of 347.44 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-N'-[2-[(4-methyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 3217135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).