[5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol

C12H15N5O3S — CID 133384683

IUPAC[5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol
SMILESCCCn1c(CO)nnc1Sc1ccc([N+](=O)[O-])c(C)n1
InChIInChI=1S/C12H15N5O3S/c1-3-6-16-10(7-18)14-15-12(16)21-11-5-4-9(17(19)20)8(2)13-11/h4-5,18H,3,6-7H2,1-2H3
InChIKeyBDNMQLDEWAHLCA-UHFFFAOYSA-N
MW309.35 g/mol
LogP1.94
Rot. Bonds6

About [5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol

[5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol (PubChem CID 133384683) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is [5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol
PubChem CID133384683
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC Name[5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol
SMILESCCCn1c(CO)nnc1Sc1ccc([N+](=O)[O-])c(C)n1
InChIInChI=1S/C12H15N5O3S/c1-3-6-16-10(7-18)14-15-12(16)21-11-5-4-9(17(19)20)8(2)13-11/h4-5,18H,3,6-7H2,1-2H3
InChIKeyBDNMQLDEWAHLCA-UHFFFAOYSA-N
XLogP1.94
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 51.94
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

3-ethyl-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine
CID 133369452
[5-(6-chloro-2-methylpyrimidin-4-yl)sulfanyl-4-propyl-1,2,4-triazol-3-yl]methanol
CID 133384677
3-(furan-2-yl)-5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-4-amine
CID 133374365
[4-ethyl-5-(5-methyl-2-nitrophenyl)-1,2,4-triazol-3-yl]methanol
CID 115396620
[4-methyl-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methanol
CID 133385396
6-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-N'-hydroxy-3-nitropyridine-2-carboximidamide
CID 136890369
3-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]butan-2-ol
CID 103764768
[5-[6-ethyl-2-(4-nitrophenyl)pyrimidin-4-yl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methanol
CID 133385417
[4-methyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,2,4-triazol-3-yl]methanol
CID 133385438
[5-(2-methyl-6-phenylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-4-propyl-1,2,4-triazol-3-yl]methanol
CID 133384706
[5-(4-methylphenyl)-4-propyl-1,2,4-triazol-3-yl]methanol
CID 115396895
2-[4-ethyl-5-(3-methyl-4-nitrophenyl)sulfanyl-1,2,4-triazol-3-yl]ethanamine
CID 86781939

Frequently Asked Questions

What is the IUPAC name of [5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol (CID 133384683) is [5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol is CCCn1c(CO)nnc1Sc1ccc([N+](=O)[O-])c(C)n1.
What is the InChIKey of [5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol?
The InChIKey is BDNMQLDEWAHLCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-3-6-16-10(7-18)14-15-12(16)21-11-5-4-9(17(19)20)8(2)13-11/h4-5,18H,3,6-7H2,1-2H3.
What are the key properties of [5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol?
[5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol has a molecular weight of 309.35 g/mol, XLogP of 1.94, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[(6-methyl-5-nitro-2-pyridinyl)sulfanyl]-4-propyl-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 133384683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).