[4-methyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,2,4-triazol-3-yl]methanol

C13H11N5O3S — CID 133385438

IUPAC[4-methyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,2,4-triazol-3-yl]methanol
SMILESCn1c(CO)nnc1Sc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C13H11N5O3S/c1-17-12(7-19)15-16-13(17)22-11-3-2-10(18(20)21)9-6-14-5-4-8(9)11/h2-6,19H,7H2,1H3
InChIKeyBHSDDGSNUIYZMS-UHFFFAOYSA-N
MW317.33 g/mol
LogP1.91
Rot. Bonds4

About [4-methyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,2,4-triazol-3-yl]methanol

[4-methyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,2,4-triazol-3-yl]methanol (PubChem CID 133385438) has the molecular formula C13H11N5O3S and a molecular weight of 317.33 g/mol. Its IUPAC name is [4-methyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,2,4-triazol-3-yl]methanol.

Molecular Properties

Compound Name[4-methyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,2,4-triazol-3-yl]methanol
PubChem CID133385438
Molecular FormulaC13H11N5O3S
Molecular Weight317.33 g/mol
Exact Mass317.06
IUPAC Name[4-methyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,2,4-triazol-3-yl]methanol
SMILESCn1c(CO)nnc1Sc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C13H11N5O3S/c1-17-12(7-19)15-16-13(17)22-11-3-2-10(18(20)21)9-6-14-5-4-8(9)11/h2-6,19H,7H2,1H3
InChIKeyBHSDDGSNUIYZMS-UHFFFAOYSA-N
XLogP1.91
TPSA106.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.33
LogP ≤ 51.91
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-(8-nitroisoquinolin-5-yl)sulfanyl-5-thiophen-2-yl-1,2,4-triazol-4-amine
CID 133369737
8-nitro-5-phenylsulfanylisoquinoline
CID 55346671
propan-2-yl 2-(8-nitroisoquinolin-5-yl)sulfanylacetate
CID 133353880
2-methyl-3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 64914144
2-ethylsulfanyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-thiadiazole
CID 51194232
3-(8-nitroisoquinolin-5-yl)sulfanylpropanoic acid
CID 43386295
[4-methyl-5-[(4-methyl-5-nitro-2-pyridinyl)sulfanyl]-1,2,4-triazol-3-yl]methanol
CID 133385396
N-[4-(8-nitroisoquinolin-5-yl)sulfanylphenyl]acetamide
CID 51160095
5-imidazo[1,5-a]pyridin-3-ylsulfanyl-8-nitroisoquinoline
CID 32680217
5-(1-benzylimidazol-2-yl)sulfanyl-8-nitroisoquinoline
CID 18194866
3-(5-nitroisoquinolin-8-yl)sulfanylpropan-1-ol
CID 103141974
2-(furan-2-yl)-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,3,4-oxadiazole
CID 18194828

Frequently Asked Questions

What is the IUPAC name of [4-methyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,2,4-triazol-3-yl]methanol?
The IUPAC name of [4-methyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,2,4-triazol-3-yl]methanol (CID 133385438) is [4-methyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,2,4-triazol-3-yl]methanol.
What is the SMILES notation for [4-methyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,2,4-triazol-3-yl]methanol?
The canonical SMILES for [4-methyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,2,4-triazol-3-yl]methanol is Cn1c(CO)nnc1Sc1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of [4-methyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,2,4-triazol-3-yl]methanol?
The InChIKey is BHSDDGSNUIYZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O3S/c1-17-12(7-19)15-16-13(17)22-11-3-2-10(18(20)21)9-6-14-5-4-8(9)11/h2-6,19H,7H2,1H3.
What are the key properties of [4-methyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,2,4-triazol-3-yl]methanol?
[4-methyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,2,4-triazol-3-yl]methanol has a molecular weight of 317.33 g/mol, XLogP of 1.91, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-5-(8-nitroisoquinolin-5-yl)sulfanyl-1,2,4-triazol-3-yl]methanol is sourced from PubChem (CID 133385438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).