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

C18H25N5O3S — CID 1457209

IUPAC4-methoxy-N'-[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
SMILESCCCn1c(SCC(=O)NNC(=O)c2ccc(OC)cc2)nnc1C(C)C
InChIInChI=1S/C18H25N5O3S/c1-5-10-23-16(12(2)3)20-22-18(23)27-11-15(24)19-21-17(25)13-6-8-14(26-4)9-7-13/h6-9,12H,5,10-11H2,1-4H3,(H,19,24)(H,21,25)
InChIKeyBXAINQQLJIHJPO-UHFFFAOYSA-N
MW391.50 g/mol
LogP2.37
Rot. Bonds8

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

4-methoxy-N'-[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide (PubChem CID 1457209) has the molecular formula C18H25N5O3S and a molecular weight of 391.50 g/mol. Its IUPAC name is 4-methoxy-N'-[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-methoxy-N'-[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
PubChem CID1457209
Molecular FormulaC18H25N5O3S
Molecular Weight391.50 g/mol
Exact Mass391.17
IUPAC Name4-methoxy-N'-[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
SMILESCCCn1c(SCC(=O)NNC(=O)c2ccc(OC)cc2)nnc1C(C)C
InChIInChI=1S/C18H25N5O3S/c1-5-10-23-16(12(2)3)20-22-18(23)27-11-15(24)19-21-17(25)13-6-8-14(26-4)9-7-13/h6-9,12H,5,10-11H2,1-4H3,(H,19,24)(H,21,25)
InChIKeyBXAINQQLJIHJPO-UHFFFAOYSA-N
XLogP2.37
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 52.37
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-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The IUPAC name of 4-methoxy-N'-[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide (CID 1457209) is 4-methoxy-N'-[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 4-methoxy-N'-[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 4-methoxy-N'-[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide is CCCn1c(SCC(=O)NNC(=O)c2ccc(OC)cc2)nnc1C(C)C.
What is the InChIKey of 4-methoxy-N'-[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The InChIKey is BXAINQQLJIHJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5O3S/c1-5-10-23-16(12(2)3)20-22-18(23)27-11-15(24)19-21-17(25)13-6-8-14(26-4)9-7-13/h6-9,12H,5,10-11H2,1-4H3,(H,19,24)(H,21,25).
What are the key properties of 4-methoxy-N'-[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
4-methoxy-N'-[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide has a molecular weight of 391.50 g/mol, XLogP of 2.37, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-N'-[2-[(5-propan-2-yl-4-propyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 1457209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).