N'-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide

C16H14N6O4S2 — CID 46661601

IUPACN'-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide
SMILESCn1c(SCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1cccs1
InChIInChI=1S/C16H14N6O4S2/c1-21-14(12-6-3-7-27-12)18-20-16(21)28-9-13(23)17-19-15(24)10-4-2-5-11(8-10)22(25)26/h2-8H,9H2,1H3,(H,17,23)(H,19,24)
InChIKeySWNHFCTXXAMSMP-UHFFFAOYSA-N
MW418.46 g/mol
LogP2.01
Rot. Bonds6

About N'-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide

N'-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide (PubChem CID 46661601) has the molecular formula C16H14N6O4S2 and a molecular weight of 418.46 g/mol. Its IUPAC name is N'-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide
PubChem CID46661601
Molecular FormulaC16H14N6O4S2
Molecular Weight418.46 g/mol
Exact Mass418.05
IUPAC NameN'-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide
SMILESCn1c(SCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1cccs1
InChIInChI=1S/C16H14N6O4S2/c1-21-14(12-6-3-7-27-12)18-20-16(21)28-9-13(23)17-19-15(24)10-4-2-5-11(8-10)22(25)26/h2-8H,9H2,1H3,(H,17,23)(H,19,24)
InChIKeySWNHFCTXXAMSMP-UHFFFAOYSA-N
XLogP2.01
TPSA132.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N'-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide with MolForge

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Related Compounds

N'-[2-(3-methyl-4-oxothieno[3,2-d]pyrimidin-2-yl)sulfanylacetyl]-3-nitrobenzohydrazide
CID 46661567
N-(2,6-dimethylphenyl)-2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 1071883
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 2473025
N'-[2-[(5-ethylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 29351963
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-propan-2-ylphenyl)acetamide
CID 24572485
3-methyl-N-[3-methyl-4-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439500
N'-[2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3-nitrobenzohydrazide
CID 30908386
N-[3-[[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]thiophene-2-carboxamide
CID 5018636
2-[(4-cyclopropyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)acetamide
CID 8878751
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-(2-methyl-5-nitrophenyl)acetamide
CID 7181824
2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-5-nitropyrimidine
CID 133467749

Frequently Asked Questions

What is the IUPAC name of N'-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide?
The IUPAC name of N'-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide (CID 46661601) is N'-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide.
What is the SMILES notation for N'-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide?
The canonical SMILES for N'-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide is Cn1c(SCC(=O)NNC(=O)c2cccc([N+](=O)[O-])c2)nnc1-c1cccs1.
What is the InChIKey of N'-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide?
The InChIKey is SWNHFCTXXAMSMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N6O4S2/c1-21-14(12-6-3-7-27-12)18-20-16(21)28-9-13(23)17-19-15(24)10-4-2-5-11(8-10)22(25)26/h2-8H,9H2,1H3,(H,17,23)(H,19,24).
What are the key properties of N'-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide?
N'-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide has a molecular weight of 418.46 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[(4-methyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]-3-nitrobenzohydrazide is sourced from PubChem (CID 46661601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).