3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide

C13H12F3N5O3S — CID 70564059

IUPAC3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
SMILESCS(=O)(=O)c1cc(-c2ncn(C=CC(=O)NN)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N5O3S/c1-25(23,24)10-5-8(4-9(6-10)13(14,15)16)12-18-7-21(20-12)3-2-11(22)19-17/h2-7H,17H2,1H3,(H,19,22)
InChIKeyWILAYJCJGKVNMD-UHFFFAOYSA-N
MW375.33 g/mol
LogP0.83
Rot. Bonds4

About 3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide

3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide (PubChem CID 70564059) has the molecular formula C13H12F3N5O3S and a molecular weight of 375.33 g/mol. Its IUPAC name is 3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide.

Molecular Properties

Compound Name3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
PubChem CID70564059
Molecular FormulaC13H12F3N5O3S
Molecular Weight375.33 g/mol
Exact Mass375.06
IUPAC Name3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
SMILESCS(=O)(=O)c1cc(-c2ncn(C=CC(=O)NN)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H12F3N5O3S/c1-25(23,24)10-5-8(4-9(6-10)13(14,15)16)12-18-7-21(20-12)3-2-11(22)19-17/h2-7H,17H2,1H3,(H,19,22)
InChIKeyWILAYJCJGKVNMD-UHFFFAOYSA-N
XLogP0.83
TPSA119.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.33
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide?
The IUPAC name of 3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide (CID 70564059) is 3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide.
What is the SMILES notation for 3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide?
The canonical SMILES for 3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide is CS(=O)(=O)c1cc(-c2ncn(C=CC(=O)NN)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide?
The InChIKey is WILAYJCJGKVNMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12F3N5O3S/c1-25(23,24)10-5-8(4-9(6-10)13(14,15)16)12-18-7-21(20-12)3-2-11(22)19-17/h2-7H,17H2,1H3,(H,19,22).
What are the key properties of 3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide?
3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide has a molecular weight of 375.33 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide is sourced from PubChem (CID 70564059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).