4-chloro-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide

C13H14ClN5O2S — CID 864298

IUPAC4-chloro-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
SMILESCc1nnc(SCC(=O)NNC(=O)c2ccc(Cl)cc2)n1C
InChIInChI=1S/C13H14ClN5O2S/c1-8-15-18-13(19(8)2)22-7-11(20)16-17-12(21)9-3-5-10(14)6-4-9/h3-6H,7H2,1-2H3,(H,16,20)(H,17,21)
InChIKeySPRJZVVWCLPYER-UHFFFAOYSA-N
MW339.81 g/mol
LogP1.33
Rot. Bonds4

About 4-chloro-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide

4-chloro-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide (PubChem CID 864298) has the molecular formula C13H14ClN5O2S and a molecular weight of 339.81 g/mol. Its IUPAC name is 4-chloro-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide.

Molecular Properties

Compound Name4-chloro-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
PubChem CID864298
Molecular FormulaC13H14ClN5O2S
Molecular Weight339.81 g/mol
Exact Mass339.06
IUPAC Name4-chloro-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
SMILESCc1nnc(SCC(=O)NNC(=O)c2ccc(Cl)cc2)n1C
InChIInChI=1S/C13H14ClN5O2S/c1-8-15-18-13(19(8)2)22-7-11(20)16-17-12(21)9-3-5-10(14)6-4-9/h3-6H,7H2,1-2H3,(H,16,20)(H,17,21)
InChIKeySPRJZVVWCLPYER-UHFFFAOYSA-N
XLogP1.33
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.81
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N'-[2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 4261050
4-chloro-N'-[2-[[4-(3-chloro-4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 18284797
4-chloro-N'-[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]benzohydrazide
CID 40544516
N'-[2-[(4-amino-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 7845119
4-chloro-N'-[2-[(5-ethyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetyl]benzohydrazide
CID 8707982
4-chloro-N'-[2-(2-methylphenyl)sulfanylacetyl]benzohydrazide
CID 7780155
4-bromo-N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 16502336
N-[3-(4-chlorophenyl)-1-methylpyrazol-5-yl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 8005758
4-chloro-N'-[2-(3-methyl-4-oxothieno[2,3-d]pyrimidin-2-yl)sulfanylacetyl]benzohydrazide
CID 35790709
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N-methylacetamide
CID 1451146
N'-[2-[[5-(2-aminophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-methylbenzohydrazide
CID 1457362
4-bromo-N'-[2-[[4-(3-methoxypropyl)-5-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 171983448

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The IUPAC name of 4-chloro-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide (CID 864298) is 4-chloro-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide.
What is the SMILES notation for 4-chloro-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The canonical SMILES for 4-chloro-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide is Cc1nnc(SCC(=O)NNC(=O)c2ccc(Cl)cc2)n1C.
What is the InChIKey of 4-chloro-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
The InChIKey is SPRJZVVWCLPYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN5O2S/c1-8-15-18-13(19(8)2)22-7-11(20)16-17-12(21)9-3-5-10(14)6-4-9/h3-6H,7H2,1-2H3,(H,16,20)(H,17,21).
What are the key properties of 4-chloro-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide?
4-chloro-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide has a molecular weight of 339.81 g/mol, XLogP of 1.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N'-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide is sourced from PubChem (CID 864298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).