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

C17H23N5O3S — CID 1457163

IUPACN'-[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide
SMILESCCn1c(SCC(=O)NNC(=O)c2ccc(OC)cc2)nnc1C(C)C
InChIInChI=1S/C17H23N5O3S/c1-5-22-15(11(2)3)19-21-17(22)26-10-14(23)18-20-16(24)12-6-8-13(25-4)9-7-12/h6-9,11H,5,10H2,1-4H3,(H,18,23)(H,20,24)
InChIKeyXXJZBBWHQKWPKP-UHFFFAOYSA-N
MW377.47 g/mol
LogP1.98
Rot. Bonds7

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

N'-[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide (PubChem CID 1457163) has the molecular formula C17H23N5O3S and a molecular weight of 377.47 g/mol. Its IUPAC name is N'-[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide
PubChem CID1457163
Molecular FormulaC17H23N5O3S
Molecular Weight377.47 g/mol
Exact Mass377.15
IUPAC NameN'-[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide
SMILESCCn1c(SCC(=O)NNC(=O)c2ccc(OC)cc2)nnc1C(C)C
InChIInChI=1S/C17H23N5O3S/c1-5-22-15(11(2)3)19-21-17(22)26-10-14(23)18-20-16(24)12-6-8-13(25-4)9-7-12/h6-9,11H,5,10H2,1-4H3,(H,18,23)(H,20,24)
InChIKeyXXJZBBWHQKWPKP-UHFFFAOYSA-N
XLogP1.98
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.47
LogP ≤ 51.98
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 N'-[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide?
The IUPAC name of N'-[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide (CID 1457163) is N'-[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide.
What is the SMILES notation for N'-[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide?
The canonical SMILES for N'-[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide is CCn1c(SCC(=O)NNC(=O)c2ccc(OC)cc2)nnc1C(C)C.
What is the InChIKey of N'-[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide?
The InChIKey is XXJZBBWHQKWPKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O3S/c1-5-22-15(11(2)3)19-21-17(22)26-10-14(23)18-20-16(24)12-6-8-13(25-4)9-7-12/h6-9,11H,5,10H2,1-4H3,(H,18,23)(H,20,24).
What are the key properties of N'-[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide?
N'-[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide has a molecular weight of 377.47 g/mol, XLogP of 1.98, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4-ethyl-5-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-4-methoxybenzohydrazide is sourced from PubChem (CID 1457163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).