N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]-4-propan-2-ylbenzohydrazide

C17H21N5O4S — CID 8968558

IUPACN'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]-4-propan-2-ylbenzohydrazide
SMILESCC(C)c1ccc(C(=O)NNC(=O)CSc2nn(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C17H21N5O4S/c1-10(2)11-5-7-12(8-6-11)14(24)19-18-13(23)9-27-15-16(25)21(3)17(26)22(4)20-15/h5-8,10H,9H2,1-4H3,(H,18,23)(H,19,24)
InChIKeyZQLIOPOZJJECQD-UHFFFAOYSA-N
MW391.45 g/mol
LogP0.16
Rot. Bonds5

About N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]-4-propan-2-ylbenzohydrazide

N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]-4-propan-2-ylbenzohydrazide (PubChem CID 8968558) has the molecular formula C17H21N5O4S and a molecular weight of 391.45 g/mol. Its IUPAC name is N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]-4-propan-2-ylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]-4-propan-2-ylbenzohydrazide
PubChem CID8968558
Molecular FormulaC17H21N5O4S
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC NameN'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]-4-propan-2-ylbenzohydrazide
SMILESCC(C)c1ccc(C(=O)NNC(=O)CSc2nn(C)c(=O)n(C)c2=O)cc1
InChIInChI=1S/C17H21N5O4S/c1-10(2)11-5-7-12(8-6-11)14(24)19-18-13(23)9-27-15-16(25)21(3)17(26)22(4)20-15/h5-8,10H,9H2,1-4H3,(H,18,23)(H,19,24)
InChIKeyZQLIOPOZJJECQD-UHFFFAOYSA-N
XLogP0.16
TPSA115.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-cyclopentyl-N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]acetohydrazide
CID 8968571
(2E,4E)-N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]hexa-2,4-dienehydrazide
CID 8968601
2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-(4-propan-2-yloxyphenyl)ethylideneamino]acetamide
CID 8879680
2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-[(2R)-2-phenylpropylidene]amino]acetamide
CID 8879293
N'-(4-tert-butyl-2,6-dimethylphenyl)sulfonyl-2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetohydrazide
CID 25495951
N'-[2-(7-tert-butyl-1,3-dimethyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanylacetyl]-4-methylbenzohydrazide
CID 16544490
4-chloro-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 864298
N'-[2-[1-(4-propan-2-ylphenyl)imidazol-2-yl]sulfanylacetyl]benzohydrazide
CID 51431650
4-fluoro-N'-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 40969712
N'-(4-bromobenzoyl)-4-propan-2-ylbenzohydrazide
CID 18229988
2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]-N-[(Z)-1-pyridin-2-ylethylideneamino]acetamide
CID 8879153
N'-[4-(2-methylpropoxy)benzoyl]-4-propan-2-ylbenzohydrazide
CID 17177578

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]-4-propan-2-ylbenzohydrazide?
The IUPAC name of N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]-4-propan-2-ylbenzohydrazide (CID 8968558) is N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]-4-propan-2-ylbenzohydrazide.
What is the SMILES notation for N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]-4-propan-2-ylbenzohydrazide?
The canonical SMILES for N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]-4-propan-2-ylbenzohydrazide is CC(C)c1ccc(C(=O)NNC(=O)CSc2nn(C)c(=O)n(C)c2=O)cc1.
What is the InChIKey of N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]-4-propan-2-ylbenzohydrazide?
The InChIKey is ZQLIOPOZJJECQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4S/c1-10(2)11-5-7-12(8-6-11)14(24)19-18-13(23)9-27-15-16(25)21(3)17(26)22(4)20-15/h5-8,10H,9H2,1-4H3,(H,18,23)(H,19,24).
What are the key properties of N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]-4-propan-2-ylbenzohydrazide?
N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]-4-propan-2-ylbenzohydrazide has a molecular weight of 391.45 g/mol, XLogP of 0.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(2,4-dimethyl-3,5-dioxo-1,2,4-triazin-6-yl)sulfanyl]acetyl]-4-propan-2-ylbenzohydrazide is sourced from PubChem (CID 8968558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).