4-methyl-3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one

C11H12N4O3S — CID 47230688

IUPAC4-methyl-3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCc1c(CSc2n[nH]c(=O)n2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O3S/c1-7-8(4-3-5-9(7)15(17)18)6-19-11-13-12-10(16)14(11)2/h3-5H,6H2,1-2H3,(H,12,16)
InChIKeyVLMRHQWEWNTLDP-UHFFFAOYSA-N
MW280.31 g/mol
LogP1.62
Rot. Bonds4

About 4-methyl-3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one

4-methyl-3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one (PubChem CID 47230688) has the molecular formula C11H12N4O3S and a molecular weight of 280.31 g/mol. Its IUPAC name is 4-methyl-3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one.

Molecular Properties

Compound Name4-methyl-3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
PubChem CID47230688
Molecular FormulaC11H12N4O3S
Molecular Weight280.31 g/mol
Exact Mass280.06
IUPAC Name4-methyl-3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one
SMILESCc1c(CSc2n[nH]c(=O)n2C)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N4O3S/c1-7-8(4-3-5-9(7)15(17)18)6-19-11-13-12-10(16)14(11)2/h3-5H,6H2,1-2H3,(H,12,16)
InChIKeyVLMRHQWEWNTLDP-UHFFFAOYSA-N
XLogP1.62
TPSA93.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.31
LogP ≤ 51.62
H-Bond Donors ≤ 51
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-[(2-bromophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 60645617
3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-4-(2-methylphenyl)-1,2,4-triazole
CID 46483943
3-[(2-amino-3-nitrophenyl)methylsulfanyl]-4-cyclopropyl-1H-1,2,4-triazol-5-one
CID 107352732
3-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]-4-methyl-1H-1,2,4-triazol-5-one
CID 62884570
[4-ethyl-5-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1,2,4-triazol-3-yl]methanamine
CID 63314297
N-methyl-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-6-nitroaniline
CID 107352582
4-methyl-3-[2-(3-nitrophenyl)-2-oxoethyl]sulfanyl-1H-1,2,4-triazol-5-one
CID 60699042
3-[(2-methyl-3-nitrophenyl)methylsulfanylmethyl]azetidine
CID 66290319
4-methyl-2-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline
CID 79142140
5-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1-(oxolan-2-ylmethyl)tetrazole
CID 51083221
1-methyl-5-[(2-nitrophenyl)methylsulfanyl]tetrazole
CID 900999
3-fluoro-4-[(2-methyl-3-nitrophenyl)methylsulfanyl]aniline
CID 43509402

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The IUPAC name of 4-methyl-3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one (CID 47230688) is 4-methyl-3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one.
What is the SMILES notation for 4-methyl-3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The canonical SMILES for 4-methyl-3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one is Cc1c(CSc2n[nH]c(=O)n2C)cccc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
The InChIKey is VLMRHQWEWNTLDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O3S/c1-7-8(4-3-5-9(7)15(17)18)6-19-11-13-12-10(16)14(11)2/h3-5H,6H2,1-2H3,(H,12,16).
What are the key properties of 4-methyl-3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one?
4-methyl-3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one has a molecular weight of 280.31 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(2-methyl-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazol-5-one is sourced from PubChem (CID 47230688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).