3-(5-nitro-2H-indazol-3-yl)prop-2-ene-1-thiol

C10H9N3O2S — CID 169455971

IUPAC3-(5-nitro-2H-indazol-3-yl)prop-2-ene-1-thiol
SMILESO=[N+]([O-])c1ccc2n[nH]c(C=CCS)c2c1
InChIInChI=1S/C10H9N3O2S/c14-13(15)7-3-4-10-8(6-7)9(11-12-10)2-1-5-16/h1-4,6,16H,5H2,(H,11,12)
InChIKeyKJAFMQRMOITIHQ-UHFFFAOYSA-N
MW235.27 g/mol
LogP2.41
Rot. Bonds3

About 3-(5-nitro-2H-indazol-3-yl)prop-2-ene-1-thiol

3-(5-nitro-2H-indazol-3-yl)prop-2-ene-1-thiol (PubChem CID 169455971) has the molecular formula C10H9N3O2S and a molecular weight of 235.27 g/mol. Its IUPAC name is 3-(5-nitro-2H-indazol-3-yl)prop-2-ene-1-thiol.

Molecular Properties

Compound Name3-(5-nitro-2H-indazol-3-yl)prop-2-ene-1-thiol
PubChem CID169455971
Molecular FormulaC10H9N3O2S
Molecular Weight235.27 g/mol
Exact Mass235.04
IUPAC Name3-(5-nitro-2H-indazol-3-yl)prop-2-ene-1-thiol
SMILESO=[N+]([O-])c1ccc2n[nH]c(C=CCS)c2c1
InChIInChI=1S/C10H9N3O2S/c14-13(15)7-3-4-10-8(6-7)9(11-12-10)2-1-5-16/h1-4,6,16H,5H2,(H,11,12)
InChIKeyKJAFMQRMOITIHQ-UHFFFAOYSA-N
XLogP2.41
TPSA71.82 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.27
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-methyl-3-(5-nitro-2H-indazol-3-yl)prop-2-en-1-amine
CID 169474370
methyl 3-(5-nitro-2H-indazol-3-yl)prop-2-enoate
CID 169479593
3-(2-amino-4-nitrophenyl)prop-2-ene-1-thiol
CID 169455511
5-nitro-2-(3-sulfanylprop-1-enyl)benzoic acid
CID 169456045
1-(5-nitro-2H-indazol-3-yl)-4-sulfanylbutane-1,2-diol
CID 171874935
3-bromo-2H-indazol-5-amine;3-bromo-5-nitro-2H-indazole
CID 159473762
3-(3-chloroprop-1-enyl)-6-nitro-1H-indazole
CID 169478390
sodium;3-chloro-6-nitro-2H-indazole;hydride
CID 174516913
4-(5-nitro-2H-indazol-3-yl)but-3-ynamide
CID 170473867
5-nitro-3-[(2Z,6E)-7-(trifluoromethyl)nona-2,6,8-trienyl]-2H-indazole
CID 142208914
3-(4-amino-3-nitrophenyl)prop-2-ene-1-thiol
CID 169455520
1-[(E)-2-(2,4-dinitrophenyl)ethenyl]-2,4-dinitrobenzene
CID 6106908

Frequently Asked Questions

What is the IUPAC name of 3-(5-nitro-2H-indazol-3-yl)prop-2-ene-1-thiol?
The IUPAC name of 3-(5-nitro-2H-indazol-3-yl)prop-2-ene-1-thiol (CID 169455971) is 3-(5-nitro-2H-indazol-3-yl)prop-2-ene-1-thiol.
What is the SMILES notation for 3-(5-nitro-2H-indazol-3-yl)prop-2-ene-1-thiol?
The canonical SMILES for 3-(5-nitro-2H-indazol-3-yl)prop-2-ene-1-thiol is O=[N+]([O-])c1ccc2n[nH]c(C=CCS)c2c1.
What is the InChIKey of 3-(5-nitro-2H-indazol-3-yl)prop-2-ene-1-thiol?
The InChIKey is KJAFMQRMOITIHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3O2S/c14-13(15)7-3-4-10-8(6-7)9(11-12-10)2-1-5-16/h1-4,6,16H,5H2,(H,11,12).
What are the key properties of 3-(5-nitro-2H-indazol-3-yl)prop-2-ene-1-thiol?
3-(5-nitro-2H-indazol-3-yl)prop-2-ene-1-thiol has a molecular weight of 235.27 g/mol, XLogP of 2.41, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-nitro-2H-indazol-3-yl)prop-2-ene-1-thiol is sourced from PubChem (CID 169455971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).