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

C12H10ClF3N6O2S — CID 7845379

IUPACN'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-chlorobenzohydrazide
SMILESNn1c(SCC(=O)NNC(=O)c2ccc(Cl)cc2)nnc1C(F)(F)F
InChIInChI=1S/C12H10ClF3N6O2S/c13-7-3-1-6(2-4-7)9(24)19-18-8(23)5-25-11-21-20-10(22(11)17)12(14,15)16/h1-4H,5,17H2,(H,18,23)(H,19,24)
InChIKeyOFFMSKTVARKPFN-UHFFFAOYSA-N
MW394.77 g/mol
LogP1.22
Rot. Bonds4

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

N'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-chlorobenzohydrazide (PubChem CID 7845379) has the molecular formula C12H10ClF3N6O2S and a molecular weight of 394.77 g/mol. Its IUPAC name is N'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-chlorobenzohydrazide.

Molecular Properties

Compound NameN'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-chlorobenzohydrazide
PubChem CID7845379
Molecular FormulaC12H10ClF3N6O2S
Molecular Weight394.77 g/mol
Exact Mass394.02
IUPAC NameN'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-chlorobenzohydrazide
SMILESNn1c(SCC(=O)NNC(=O)c2ccc(Cl)cc2)nnc1C(F)(F)F
InChIInChI=1S/C12H10ClF3N6O2S/c13-7-3-1-6(2-4-7)9(24)19-18-8(23)5-25-11-21-20-10(22(11)17)12(14,15)16/h1-4H,5,17H2,(H,18,23)(H,19,24)
InChIKeyOFFMSKTVARKPFN-UHFFFAOYSA-N
XLogP1.22
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.77
LogP ≤ 51.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-chlorobenzohydrazide?
The IUPAC name of N'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-chlorobenzohydrazide (CID 7845379) is N'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-chlorobenzohydrazide.
What is the SMILES notation for N'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-chlorobenzohydrazide?
The canonical SMILES for N'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-chlorobenzohydrazide is Nn1c(SCC(=O)NNC(=O)c2ccc(Cl)cc2)nnc1C(F)(F)F.
What is the InChIKey of N'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-chlorobenzohydrazide?
The InChIKey is OFFMSKTVARKPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClF3N6O2S/c13-7-3-1-6(2-4-7)9(24)19-18-8(23)5-25-11-21-20-10(22(11)17)12(14,15)16/h1-4H,5,17H2,(H,18,23)(H,19,24).
What are the key properties of N'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-chlorobenzohydrazide?
N'-[2-[[4-amino-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-4-chlorobenzohydrazide has a molecular weight of 394.77 g/mol, XLogP of 1.22, 4 rotatable bonds, 3 hydrogen bond donors, and 7 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]-4-chlorobenzohydrazide is sourced from PubChem (CID 7845379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).