N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide

C20H19N7O2S2 — CID 4850300

IUPACN'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
SMILESCCn1c(SCC(=O)NNC(=O)c2cc(-c3ccccc3)n[nH]2)nnc1-c1cccs1
InChIInChI=1S/C20H19N7O2S2/c1-2-27-18(16-9-6-10-30-16)24-26-20(27)31-12-17(28)23-25-19(29)15-11-14(21-22-15)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3,(H,21,22)(H,23,28)(H,25,29)
InChIKeyJEWBQMIJGVWPJL-UHFFFAOYSA-N
MW453.55 g/mol
LogP2.97
Rot. Bonds7

About N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide

N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide (PubChem CID 4850300) has the molecular formula C20H19N7O2S2 and a molecular weight of 453.55 g/mol. Its IUPAC name is N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide.

Molecular Properties

Compound NameN'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
PubChem CID4850300
Molecular FormulaC20H19N7O2S2
Molecular Weight453.55 g/mol
Exact Mass453.10
IUPAC NameN'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide
SMILESCCn1c(SCC(=O)NNC(=O)c2cc(-c3ccccc3)n[nH]2)nnc1-c1cccs1
InChIInChI=1S/C20H19N7O2S2/c1-2-27-18(16-9-6-10-30-16)24-26-20(27)31-12-17(28)23-25-19(29)15-11-14(21-22-15)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3,(H,21,22)(H,23,28)(H,25,29)
InChIKeyJEWBQMIJGVWPJL-UHFFFAOYSA-N
XLogP2.97
TPSA117.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-5-phenyl-1,2-oxazole-3-carbohydrazide
CID 35954140
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 3369409
N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]pyridine-3-carbohydrazide
CID 18162266
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-2-phenylpropyl]acetamide
CID 7181840
2-[[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N-[(1R)-1-phenylethyl]benzamide
CID 2562636
N'-acetyl-2-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetohydrazide
CID 7625313
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-1-(1H-pyrrol-2-yl)ethanone
CID 4287995
3-phenyl-N'-propanoyl-1H-pyrazole-5-carbohydrazide
CID 2677236
N'-[2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide
CID 3498590
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-phenylbutan-2-yl)acetamide
CID 6915654
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[(2S)-pentan-2-yl]acetamide
CID 2704496
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2,2,2-trifluoroethyl)acetamide
CID 2448165

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
The IUPAC name of N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide (CID 4850300) is N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide.
What is the SMILES notation for N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
The canonical SMILES for N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide is CCn1c(SCC(=O)NNC(=O)c2cc(-c3ccccc3)n[nH]2)nnc1-c1cccs1.
What is the InChIKey of N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
The InChIKey is JEWBQMIJGVWPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7O2S2/c1-2-27-18(16-9-6-10-30-16)24-26-20(27)31-12-17(28)23-25-19(29)15-11-14(21-22-15)13-7-4-3-5-8-13/h3-11H,2,12H2,1H3,(H,21,22)(H,23,28)(H,25,29).
What are the key properties of N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide?
N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide has a molecular weight of 453.55 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-phenyl-1H-pyrazole-5-carbohydrazide is sourced from PubChem (CID 4850300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).