[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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Related Compounds

[5-[(3-bromo-5-nitro-2-pyridinyl)sulfanyl]-4-methyl-1,2,4-triazol-3-yl]methanol
CID 133385433
2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]propan-1-ol
CID 115669183
4-methyl-5-nitro-2-[[5-pyridin-4-yl-4-(2,2,2-trifluoroethyl)-1,2,4-triazol-3-yl]sulfanyl]pyridine
CID 133329054
[4-methyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,2,4-triazol-3-yl]methanol
CID 133385438
3-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-1-ol
CID 79175859
2-(3,5-difluorophenyl)sulfanyl-4-methyl-5-nitropyridine
CID 164944587
[5-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol
CID 133385417
4-methyl-5-nitro-2-[1-(oxan-4-yl)tetrazol-5-yl]sulfanylpyridine
CID 133329617
[5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol
CID 133384683
4-methyl-5-nitro-2-[(5-piperidin-3-yl-4-propan-2-yl-1,2,4-triazol-3-yl)sulfanyl]pyridine
CID 133339826
2-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]pyridine-3-carboxylic acid
CID 79174033
[5-(4-chloro-2-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]methanol
CID 113301756

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).