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

C13H14F3N5O3S — CID 123654036

IUPAC1-hydrazinyl-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-ol
SMILESCS(=O)(=O)c1cc(-c2ncn(C=CC(O)NN)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3N5O3S/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/h2-7,11,19,22H,17H2,1H3
InChIKeyWXFIWDWSJDRJQV-UHFFFAOYSA-N
MW377.35 g/mol
LogP0.62
Rot. Bonds5

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

1-hydrazinyl-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-ol (PubChem CID 123654036) has the molecular formula C13H14F3N5O3S and a molecular weight of 377.35 g/mol. Its IUPAC name is 1-hydrazinyl-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-ol.

Molecular Properties

Compound Name1-hydrazinyl-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-ol
PubChem CID123654036
Molecular FormulaC13H14F3N5O3S
Molecular Weight377.35 g/mol
Exact Mass377.08
IUPAC Name1-hydrazinyl-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-ol
SMILESCS(=O)(=O)c1cc(-c2ncn(C=CC(O)NN)n2)cc(C(F)(F)F)c1
InChIInChI=1S/C13H14F3N5O3S/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/h2-7,11,19,22H,17H2,1H3
InChIKeyWXFIWDWSJDRJQV-UHFFFAOYSA-N
XLogP0.62
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.35
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-3-(3-(3-(methylsulfonyl)-5-(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylic acid
CID 70561242
3-[3-[3-Methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 70561244
3-(3-(methylsulfonyl)-5-(trifluoromethyl)phenyl)-1H-1,2,4-triazole
CID 70562118
(Z)-3-(3-(3-(methylsulfonyl)-5-(trifluoromethyl)phenyl)-1H-1,2,4-triazol-1-yl)acrylohydrazide
CID 70564058
3-[3-[3-Methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
CID 70564059
(E)-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enoic acid
CID 88759949
N-imino-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]propanamide
CID 123907978
3-[3-Methylsulfonyl-5-(trifluoromethyl)phenyl]-1-prop-2-enyl-1,2,4-triazole
CID 141341310
methanimidoyl (Z)-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enimidate
CID 144417724
N'-[(Z)-1-hydroxy-3-[3-[3-(pentafluoro-lambda6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enyl]butanehydrazide
CID 146270670
N'-[(Z)-1-hydroxy-3-[3-[3-(pentafluoro-lambda6-sulfanyl)-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enyl]propanehydrazide
CID 146270671
(Z)-N'-(1-hydroxy-3-methylbutyl)-3-[3-[3-sulfanyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-enehydrazide
CID 156186435

Frequently Asked Questions

What is the IUPAC name of 1-hydrazinyl-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-ol?
The IUPAC name of 1-hydrazinyl-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-ol (CID 123654036) is 1-hydrazinyl-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-ol.
What is the SMILES notation for 1-hydrazinyl-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-ol?
The canonical SMILES for 1-hydrazinyl-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-ol is CS(=O)(=O)c1cc(-c2ncn(C=CC(O)NN)n2)cc(C(F)(F)F)c1.
What is the InChIKey of 1-hydrazinyl-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-ol?
The InChIKey is WXFIWDWSJDRJQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3N5O3S/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/h2-7,11,19,22H,17H2,1H3.
What are the key properties of 1-hydrazinyl-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-ol?
1-hydrazinyl-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-ol has a molecular weight of 377.35 g/mol, XLogP of 0.62, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydrazinyl-3-[3-[3-methylsulfonyl-5-(trifluoromethyl)phenyl]-1,2,4-triazol-1-yl]prop-2-en-1-ol is sourced from PubChem (CID 123654036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).