4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol

C10H10N4O3S — CID 827898

IUPAC4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol
SMILESCc1nc(SCc2ccc(O)c([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C10H10N4O3S/c1-6-11-10(13-12-6)18-5-7-2-3-9(15)8(4-7)14(16)17/h2-4,15H,5H2,1H3,(H,11,12,13)
InChIKeyOMSYDOJMZBNOQZ-UHFFFAOYSA-N
MW266.28 g/mol
LogP2.02
Rot. Bonds4

About 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol

4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol (PubChem CID 827898) has the molecular formula C10H10N4O3S and a molecular weight of 266.28 g/mol. Its IUPAC name is 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol.

Molecular Properties

Compound Name4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol
PubChem CID827898
Molecular FormulaC10H10N4O3S
Molecular Weight266.28 g/mol
Exact Mass266.05
IUPAC Name4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol
SMILESCc1nc(SCc2ccc(O)c([N+](=O)[O-])c2)n[nH]1
InChIInChI=1S/C10H10N4O3S/c1-6-11-10(13-12-6)18-5-7-2-3-9(15)8(4-7)14(16)17/h2-4,15H,5H2,1H3,(H,11,12,13)
InChIKeyOMSYDOJMZBNOQZ-UHFFFAOYSA-N
XLogP2.02
TPSA104.94 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 52.02
H-Bond Donors ≤ 52
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'}

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Related Compounds

3-[(4-Methoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 799698
3-(4-Methoxy-3-nitro-benzylsulfanyl)-5-methyl-4H-[1,2,4]triazole
CID 799682
3-[(4-Butoxy-3-nitrophenyl)methylsulfanyl]-5-methyl-1,2,4-triazol-4-amine
CID 1728164
2-[[5-(4-hydroxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136494174
Methyl ((5-(4-hydroxy-3-(hydroxy(oxido)amino)phenyl)-4H-1,2,4-triazol-3-yl)thio)acetate
CID 3377016
2-[[5-(2-hydroxy-3-nitrophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetic acid
CID 136494182
3-ethyl-5-[(4-methoxy-3-nitrobenzyl)sulfanyl]-4H-1,2,4-triazole
CID 799711
3-[(4-Methoxy-3-nitrophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,2,4-triazol-4-amine
CID 86997430
2-Nitro-4-[(4H-1,2,4-triazol-3-ylsulfanyl)methyl]phenol
CID 708926
3-[(4-butoxy-3-nitrobenzyl)thio]-5-ethyl-4H-1,2,4-triazol-4-amine
CID 2201351
3-[(4-butoxy-3-nitrobenzyl)thio]-5-methyl-4H-1,2,4-triazole
CID 2902199
4-methyl-2-[(5-methyl-1H-1,2,4-triazol-3-yl)diazenyl]phenol
CID 136316886

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol?
The IUPAC name of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol (CID 827898) is 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol.
What is the SMILES notation for 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol?
The canonical SMILES for 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol is Cc1nc(SCc2ccc(O)c([N+](=O)[O-])c2)n[nH]1.
What is the InChIKey of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol?
The InChIKey is OMSYDOJMZBNOQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O3S/c1-6-11-10(13-12-6)18-5-7-2-3-9(15)8(4-7)14(16)17/h2-4,15H,5H2,1H3,(H,11,12,13).
What are the key properties of 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol?
4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol has a molecular weight of 266.28 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanylmethyl]-2-nitrophenol is sourced from PubChem (CID 827898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).