4-chloro-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide

C11H10ClN5O2S — CID 793882

IUPAC4-chloro-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide
SMILESO=C(CSc1ncn[nH]1)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN5O2S/c12-8-3-1-7(2-4-8)10(19)16-15-9(18)5-20-11-13-6-14-17-11/h1-4,6H,5H2,(H,15,18)(H,16,19)(H,13,14,17)
InChIKeyBZXLPPSMWAPJDQ-UHFFFAOYSA-N
MW311.75 g/mol
LogP1.01
Rot. Bonds4

About 4-chloro-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide

4-chloro-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide (PubChem CID 793882) has the molecular formula C11H10ClN5O2S and a molecular weight of 311.75 g/mol. Its IUPAC name is 4-chloro-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide
PubChem CID793882
Molecular FormulaC11H10ClN5O2S
Molecular Weight311.75 g/mol
Exact Mass311.02
IUPAC Name4-chloro-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide
SMILESO=C(CSc1ncn[nH]1)NNC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C11H10ClN5O2S/c12-8-3-1-7(2-4-8)10(19)16-15-9(18)5-20-11-13-6-14-17-11/h1-4,6H,5H2,(H,15,18)(H,16,19)(H,13,14,17)
InChIKeyBZXLPPSMWAPJDQ-UHFFFAOYSA-N
XLogP1.01
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.75
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(1H-1,2,4-triazol-3-ylsulfanyl)-2-propen-1-one
CID 1478923
4-Chloro-N-[1,2,4]triazol-4-yl-benzamide
CID 814676
N'-[(4-chlorophenyl)carbonyl]-2-[(1-methyl-1H-tetraazol-5-yl)sulfanyl]acetohydrazide
CID 864615
2-chloro-N-(1,2,4-triazol-4-yl)benzamide
CID 769047
N-[(4-chlorophenyl)methyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2343389
4-{[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzohydrazide
CID 2360211
N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide
CID 7784936
1-(4-chlorophenyl)-2-(1H-1,2,4-triazol-3-ylsulfanyl)-1-ethanone
CID 712812
4-chloro-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 2515041
4-chloro-N-[2-[(4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzamide
CID 4799981
2-chloro-6-fluoro-N'-[4-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]benzoyl]benzohydrazide
CID 25479197
4-fluoro-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 2105349

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide?
The IUPAC name of 4-chloro-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide (CID 793882) is 4-chloro-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide.
What is the SMILES notation for 4-chloro-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide?
The canonical SMILES for 4-chloro-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide is O=C(CSc1ncn[nH]1)NNC(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide?
The InChIKey is BZXLPPSMWAPJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN5O2S/c12-8-3-1-7(2-4-8)10(19)16-15-9(18)5-20-11-13-6-14-17-11/h1-4,6H,5H2,(H,15,18)(H,16,19)(H,13,14,17).
What are the key properties of 4-chloro-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide?
4-chloro-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide has a molecular weight of 311.75 g/mol, XLogP of 1.01, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[2-(1H-1,2,4-triazol-5-ylsulfanyl)acetyl]benzohydrazide is sourced from PubChem (CID 793882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).