[4-methyl-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methanol

C10H11N5O3S — CID 133385396

IUPAC[4-methyl-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methanol
SMILESCc1cc(Sc2nnc(CO)n2C)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H11N5O3S/c1-6-3-9(11-4-7(6)15(17)18)19-10-13-12-8(5-16)14(10)2/h3-4,16H,5H2,1-2H3
InChIKeyGHUNVZCJGZYHDW-UHFFFAOYSA-N
MW281.30 g/mol
LogP1.07
Rot. Bonds4

About [4-methyl-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methanol

[4-methyl-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methanol (PubChem CID 133385396) has the molecular formula C10H11N5O3S and a molecular weight of 281.30 g/mol. Its IUPAC name is [4-methyl-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-methyl-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methanol
PubChem CID133385396
Molecular FormulaC10H11N5O3S
Molecular Weight281.30 g/mol
Exact Mass281.06
IUPAC Name[4-methyl-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methanol
SMILESCc1cc(Sc2nnc(CO)n2C)ncc1[N+](=O)[O-]
InChIInChI=1S/C10H11N5O3S/c1-6-3-9(11-4-7(6)15(17)18)19-10-13-12-8(5-16)14(10)2/h3-4,16H,5H2,1-2H3
InChIKeyGHUNVZCJGZYHDW-UHFFFAOYSA-N
XLogP1.07
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.30
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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 [4-methyl-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-methyl-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methanol (CID 133385396) is [4-methyl-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-methyl-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-methyl-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methanol is Cc1cc(Sc2nnc(CO)n2C)ncc1[N+](=O)[O-].
What is the InChIKey of [4-methyl-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methanol?
The InChIKey is GHUNVZCJGZYHDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O3S/c1-6-3-9(11-4-7(6)15(17)18)19-10-13-12-8(5-16)14(10)2/h3-4,16H,5H2,1-2H3.
What are the key properties of [4-methyl-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methanol?
[4-methyl-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methanol has a molecular weight of 281.30 g/mol, XLogP of 1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 133385396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).