1-(5-nitro-2H-indazol-3-yl)-4-sulfanylbutane-1,2-diol

C11H13N3O4S — CID 171874935

IUPAC1-(5-nitro-2H-indazol-3-yl)-4-sulfanylbutane-1,2-diol
SMILESO=[N+]([O-])c1ccc2n[nH]c(C(O)C(O)CCS)c2c1
InChIInChI=1S/C11H13N3O4S/c15-9(3-4-19)11(16)10-7-5-6(14(17)18)1-2-8(7)12-13-10/h1-2,5,9,11,15-16,19H,3-4H2,(H,12,13)
InChIKeyCBPPGBZLQDLTDH-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.19
Rot. Bonds5

About 1-(5-nitro-2H-indazol-3-yl)-4-sulfanylbutane-1,2-diol

1-(5-nitro-2H-indazol-3-yl)-4-sulfanylbutane-1,2-diol (PubChem CID 171874935) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is 1-(5-nitro-2H-indazol-3-yl)-4-sulfanylbutane-1,2-diol.

Molecular Properties

Compound Name1-(5-nitro-2H-indazol-3-yl)-4-sulfanylbutane-1,2-diol
PubChem CID171874935
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC Name1-(5-nitro-2H-indazol-3-yl)-4-sulfanylbutane-1,2-diol
SMILESO=[N+]([O-])c1ccc2n[nH]c(C(O)C(O)CCS)c2c1
InChIInChI=1S/C11H13N3O4S/c15-9(3-4-19)11(16)10-7-5-6(14(17)18)1-2-8(7)12-13-10/h1-2,5,9,11,15-16,19H,3-4H2,(H,12,13)
InChIKeyCBPPGBZLQDLTDH-UHFFFAOYSA-N
XLogP1.19
TPSA112.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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

4-(methylamino)-1-(6-nitro-2H-indazol-3-yl)butane-1,2-diol
CID 171891378
1-(2-hydroxy-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874590
1-(2-chloro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874529
1-(2-fluoro-5-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874531
1-(4-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874192
3-(5-nitro-2H-indazol-3-yl)prop-2-ene-1-thiol
CID 169455971
1-(5-nitro-2-pyridinyl)-4-sulfanylbutane-1,2-diol
CID 171874083
4-(5-nitro-2H-indazol-3-yl)but-3-ynamide
CID 170473867
9H-fluoren-9-ylmethyl N-[3,4-dihydroxy-4-(6-nitro-2H-indazol-3-yl)butyl]carbamate
CID 171887794
3-bromo-2H-indazol-5-amine;3-bromo-5-nitro-2H-indazole
CID 159473762
methyl 3-(5-nitro-2H-indazol-3-yl)prop-2-enoate
CID 169479593
1-(4-hydroxy-2-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171874592

Frequently Asked Questions

What is the IUPAC name of 1-(5-nitro-2H-indazol-3-yl)-4-sulfanylbutane-1,2-diol?
The IUPAC name of 1-(5-nitro-2H-indazol-3-yl)-4-sulfanylbutane-1,2-diol (CID 171874935) is 1-(5-nitro-2H-indazol-3-yl)-4-sulfanylbutane-1,2-diol.
What is the SMILES notation for 1-(5-nitro-2H-indazol-3-yl)-4-sulfanylbutane-1,2-diol?
The canonical SMILES for 1-(5-nitro-2H-indazol-3-yl)-4-sulfanylbutane-1,2-diol is O=[N+]([O-])c1ccc2n[nH]c(C(O)C(O)CCS)c2c1.
What is the InChIKey of 1-(5-nitro-2H-indazol-3-yl)-4-sulfanylbutane-1,2-diol?
The InChIKey is CBPPGBZLQDLTDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c15-9(3-4-19)11(16)10-7-5-6(14(17)18)1-2-8(7)12-13-10/h1-2,5,9,11,15-16,19H,3-4H2,(H,12,13).
What are the key properties of 1-(5-nitro-2H-indazol-3-yl)-4-sulfanylbutane-1,2-diol?
1-(5-nitro-2H-indazol-3-yl)-4-sulfanylbutane-1,2-diol has a molecular weight of 283.31 g/mol, XLogP of 1.19, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-nitro-2H-indazol-3-yl)-4-sulfanylbutane-1,2-diol is sourced from PubChem (CID 171874935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).