N'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-5-chloro-2-methoxybenzohydrazide

C13H12ClF3N6O3S — CID 18205971

IUPACN'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-5-chloro-2-methoxybenzohydrazide
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=O)CSc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C13H12ClF3N6O3S/c1-26-8-3-2-6(14)4-7(8)10(25)20-19-9(24)5-27-12-22-21-11(23(12)18)13(15,16)17/h2-4H,5,18H2,1H3,(H,19,24)(H,20,25)
InChIKeyKYMQTMMQTMFTEF-UHFFFAOYSA-N
MW424.79 g/mol
LogP1.23
Rot. Bonds5

About N'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-5-chloro-2-methoxybenzohydrazide

N'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-5-chloro-2-methoxybenzohydrazide (PubChem CID 18205971) has the molecular formula C13H12ClF3N6O3S and a molecular weight of 424.79 g/mol. Its IUPAC name is N'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-5-chloro-2-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-5-chloro-2-methoxybenzohydrazide
PubChem CID18205971
Molecular FormulaC13H12ClF3N6O3S
Molecular Weight424.79 g/mol
Exact Mass424.03
IUPAC NameN'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-5-chloro-2-methoxybenzohydrazide
SMILESCOc1ccc(Cl)cc1C(=O)NNC(=O)CSc1nnc(C(F)(F)F)n1N
InChIInChI=1S/C13H12ClF3N6O3S/c1-26-8-3-2-6(14)4-7(8)10(25)20-19-9(24)5-27-12-22-21-11(23(12)18)13(15,16)17/h2-4H,5,18H2,1H3,(H,19,24)(H,20,25)
InChIKeyKYMQTMMQTMFTEF-UHFFFAOYSA-N
XLogP1.23
TPSA124.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.79
LogP ≤ 51.23
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

5-chloro-2-methoxy-N'-[2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]benzohydrazide
CID 4779955
5-chloro-2-methoxy-N'-[2-(1-methyltetrazol-5-yl)sulfanylacetyl]benzohydrazide
CID 2565135
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2085711
4-chloro-2-methoxy-N-[5-(trifluoromethyl)-1H-1,2,4-triazol-3-yl]benzamide
CID 53574710
5-chloro-2-(difluoromethoxy)-N-(5-methyl-1H-1,2,4-triazol-3-yl)benzamide
CID 71863361
2-methoxy-N-[2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzamide
CID 2533105
5-bromo-2-(difluoromethoxy)-N-[3-(ethylsulfanyl)-5-methyl-4H-1,2,4-triazol-4-yl]benzamide
CID 3461283
2-(difluoromethoxy)-N-[3-(methylsulfanyl)-5-(trifluoromethyl)-4H-1,2,4-triazol-4-yl]benzamide
CID 4868046
5-bromo-2-(difluoromethoxy)-N-[3-(ethylsulfanyl)-5-(trifluoromethyl)-4H-1,2,4-triazol-4-yl]benzamide
CID 5243708
5-bromo-2-(difluoromethoxy)-N-[3-(difluoromethyl)-5-(ethylsulfanyl)-4H-1,2,4-triazol-4-yl]benzamide
CID 5253633
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-difluorophenyl)ethanone
CID 7982240
2-[[5-(5-chloro-2-methoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-1-(2,5-difluorophenyl)ethanone
CID 7982261

Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-5-chloro-2-methoxybenzohydrazide?
The IUPAC name of N'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-5-chloro-2-methoxybenzohydrazide (CID 18205971) is N'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-5-chloro-2-methoxybenzohydrazide.
What is the SMILES notation for N'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-5-chloro-2-methoxybenzohydrazide?
The canonical SMILES for N'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-5-chloro-2-methoxybenzohydrazide is COc1ccc(Cl)cc1C(=O)NNC(=O)CSc1nnc(C(F)(F)F)n1N.
What is the InChIKey of N'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-5-chloro-2-methoxybenzohydrazide?
The InChIKey is KYMQTMMQTMFTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClF3N6O3S/c1-26-8-3-2-6(14)4-7(8)10(25)20-19-9(24)5-27-12-22-21-11(23(12)18)13(15,16)17/h2-4H,5,18H2,1H3,(H,19,24)(H,20,25).
What are the key properties of N'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-5-chloro-2-methoxybenzohydrazide?
N'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-5-chloro-2-methoxybenzohydrazide has a molecular weight of 424.79 g/mol, XLogP of 1.23, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-5-chloro-2-methoxybenzohydrazide is sourced from PubChem (CID 18205971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).