5-methyl-3-(4-methyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole

C10H10N4O2S — CID 56772659

IUPAC5-methyl-3-(4-methyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
SMILESCc1ccc(Sc2n[nH]c(C)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10N4O2S/c1-6-3-4-9(8(5-6)14(15)16)17-10-11-7(2)12-13-10/h3-5H,1-2H3,(H,11,12,13)
InChIKeyKDSWUSFAIIAHFH-UHFFFAOYSA-N
MW250.28 g/mol
LogP2.48
Rot. Bonds3

About 5-methyl-3-(4-methyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole

5-methyl-3-(4-methyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole (PubChem CID 56772659) has the molecular formula C10H10N4O2S and a molecular weight of 250.28 g/mol. Its IUPAC name is 5-methyl-3-(4-methyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole.

Molecular Properties

Compound Name5-methyl-3-(4-methyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
PubChem CID56772659
Molecular FormulaC10H10N4O2S
Molecular Weight250.28 g/mol
Exact Mass250.05
IUPAC Name5-methyl-3-(4-methyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
SMILESCc1ccc(Sc2n[nH]c(C)n2)c([N+](=O)[O-])c1
InChIInChI=1S/C10H10N4O2S/c1-6-3-4-9(8(5-6)14(15)16)17-10-11-7(2)12-13-10/h3-5H,1-2H3,(H,11,12,13)
InChIKeyKDSWUSFAIIAHFH-UHFFFAOYSA-N
XLogP2.48
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N'-hydroxy-4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76935082
ethyl 4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 56772771
(E)-1-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]-N-(1,2,4-triazol-4-yl)methanimine
CID 21381290
3-(2-chloro-4-nitrophenyl)sulfanyl-5-methyl-1H-1,2,4-triazole
CID 56772726
N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]-2,4-dinitroaniline
CID 126202342
3-(4-fluoro-2-nitrophenyl)sulfanyl-5-propan-2-yl-1H-1,2,4-triazole
CID 30295976
2-(4-methyl-2-nitrophenyl)sulfanylphenol
CID 62027442
5-ethyl-3-(4-methylsulfonyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole
CID 18208957
1-(4-chlorophenyl)sulfanyl-4-methyl-2-nitrobenzene
CID 91875621
2-(3,4-dimethylanilino)-N-[(Z)-[4-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]-3-nitrophenyl]methylideneamino]acetamide
CID 126197184
5-(4-methyl-2-nitrophenyl)-1H-pyrazol-3-amine
CID 174229984
4-(4-methyl-2-nitrophenyl)sulfanylbenzamide
CID 67249721

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(4-methyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole?
The IUPAC name of 5-methyl-3-(4-methyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole (CID 56772659) is 5-methyl-3-(4-methyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole.
What is the SMILES notation for 5-methyl-3-(4-methyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole?
The canonical SMILES for 5-methyl-3-(4-methyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole is Cc1ccc(Sc2n[nH]c(C)n2)c([N+](=O)[O-])c1.
What is the InChIKey of 5-methyl-3-(4-methyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole?
The InChIKey is KDSWUSFAIIAHFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N4O2S/c1-6-3-4-9(8(5-6)14(15)16)17-10-11-7(2)12-13-10/h3-5H,1-2H3,(H,11,12,13).
What are the key properties of 5-methyl-3-(4-methyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole?
5-methyl-3-(4-methyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole has a molecular weight of 250.28 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4-methyl-2-nitrophenyl)sulfanyl-1H-1,2,4-triazole is sourced from PubChem (CID 56772659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).