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

C17H21N5O3S — CID 1460446

IUPACN'-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide
SMILESCCn1c(SCC(=O)NNC(=O)c2ccc(OC)cc2)nnc1C1CC1
InChIInChI=1S/C17H21N5O3S/c1-3-22-15(11-4-5-11)19-21-17(22)26-10-14(23)18-20-16(24)12-6-8-13(25-2)9-7-12/h6-9,11H,3-5,10H2,1-2H3,(H,18,23)(H,20,24)
InChIKeyPWUNCKJBAKAGKO-UHFFFAOYSA-N
MW375.45 g/mol
LogP1.74
Rot. Bonds7

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

N'-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide (PubChem CID 1460446) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is N'-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide
PubChem CID1460446
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC NameN'-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide
SMILESCCn1c(SCC(=O)NNC(=O)c2ccc(OC)cc2)nnc1C1CC1
InChIInChI=1S/C17H21N5O3S/c1-3-22-15(11-4-5-11)19-21-17(22)26-10-14(23)18-20-16(24)12-6-8-13(25-2)9-7-12/h6-9,11H,3-5,10H2,1-2H3,(H,18,23)(H,20,24)
InChIKeyPWUNCKJBAKAGKO-UHFFFAOYSA-N
XLogP1.74
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.74
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

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CID 1262768
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CID 2214578
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CID 2221617
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Frequently Asked Questions

What is the IUPAC name of N'-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide?
The IUPAC name of N'-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide (CID 1460446) is N'-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide.
What is the SMILES notation for N'-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide?
The canonical SMILES for N'-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide is CCn1c(SCC(=O)NNC(=O)c2ccc(OC)cc2)nnc1C1CC1.
What is the InChIKey of N'-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide?
The InChIKey is PWUNCKJBAKAGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3S/c1-3-22-15(11-4-5-11)19-21-17(22)26-10-14(23)18-20-16(24)12-6-8-13(25-2)9-7-12/h6-9,11H,3-5,10H2,1-2H3,(H,18,23)(H,20,24).
What are the key properties of N'-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide?
N'-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide has a molecular weight of 375.45 g/mol, XLogP of 1.74, 7 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-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide is sourced from PubChem (CID 1460446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).