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

C18H25N5O2S — CID 1457208

IUPAC4-methyl-N'-[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
SMILESCCCn1c(SCC(=O)NNC(=O)c2ccc(C)cc2)nnc1C(C)C
InChIInChI=1S/C18H25N5O2S/c1-5-10-23-16(12(2)3)20-22-18(23)26-11-15(24)19-21-17(25)14-8-6-13(4)7-9-14/h6-9,12H,5,10-11H2,1-4H3,(H,19,24)(H,21,25)
InChIKeyBBYOTVBKOGYIAU-UHFFFAOYSA-N
MW375.50 g/mol
LogP2.67
Rot. Bonds7

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

4-methyl-N'-[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide (PubChem CID 1457208) has the molecular formula C18H25N5O2S and a molecular weight of 375.50 g/mol. Its IUPAC name is 4-methyl-N'-[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-methyl-N'-[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
PubChem CID1457208
Molecular FormulaC18H25N5O2S
Molecular Weight375.50 g/mol
Exact Mass375.17
IUPAC Name4-methyl-N'-[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
SMILESCCCn1c(SCC(=O)NNC(=O)c2ccc(C)cc2)nnc1C(C)C
InChIInChI=1S/C18H25N5O2S/c1-5-10-23-16(12(2)3)20-22-18(23)26-11-15(24)19-21-17(25)14-8-6-13(4)7-9-14/h6-9,12H,5,10-11H2,1-4H3,(H,19,24)(H,21,25)
InChIKeyBBYOTVBKOGYIAU-UHFFFAOYSA-N
XLogP2.67
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.50
LogP ≤ 52.67
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 4-methyl-N'-[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The IUPAC name of 4-methyl-N'-[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide (CID 1457208) is 4-methyl-N'-[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 4-methyl-N'-[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 4-methyl-N'-[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide is CCCn1c(SCC(=O)NNC(=O)c2ccc(C)cc2)nnc1C(C)C.
What is the InChIKey of 4-methyl-N'-[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The InChIKey is BBYOTVBKOGYIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O2S/c1-5-10-23-16(12(2)3)20-22-18(23)26-11-15(24)19-21-17(25)14-8-6-13(4)7-9-14/h6-9,12H,5,10-11H2,1-4H3,(H,19,24)(H,21,25).
What are the key properties of 4-methyl-N'-[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
4-methyl-N'-[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide has a molecular weight of 375.50 g/mol, XLogP of 2.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N'-[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 1457208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).