4-methyl-3-(3-nitrophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazole

C14H16N4O3S — CID 1435321

IUPAC4-methyl-3-(3-nitrophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazole
SMILESCn1c(SC[C@H]2CCCO2)nnc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N4O3S/c1-17-13(10-4-2-5-11(8-10)18(19)20)15-16-14(17)22-9-12-6-3-7-21-12/h2,4-5,8,12H,3,6-7,9H2,1H3/t12-/m1/s1
InChIKeyVUWVECNQWVZJCZ-GFCCVEGCSA-N
MW320.37 g/mol
LogP2.66
Rot. Bonds5

About 4-methyl-3-(3-nitrophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazole

4-methyl-3-(3-nitrophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazole (PubChem CID 1435321) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is 4-methyl-3-(3-nitrophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazole.

Molecular Properties

Compound Name4-methyl-3-(3-nitrophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazole
PubChem CID1435321
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name4-methyl-3-(3-nitrophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazole
SMILESCn1c(SC[C@H]2CCCO2)nnc1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H16N4O3S/c1-17-13(10-4-2-5-11(8-10)18(19)20)15-16-14(17)22-9-12-6-3-7-21-12/h2,4-5,8,12H,3,6-7,9H2,1H3/t12-/m1/s1
InChIKeyVUWVECNQWVZJCZ-GFCCVEGCSA-N
XLogP2.66
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-(3-nitrophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,3,4-oxadiazole
CID 1467914
3-benzylsulfanyl-4-methyl-5-(3-nitrophenyl)-1,2,4-triazole
CID 758282
2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 2519146
3-(3-chlorophenyl)-4-ethyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazole
CID 112777063
N-(2-bromo-4,5-dimethylphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126135312
4-methyl-3-(3-methylphenyl)-5-[2-(3-nitrophenoxy)ethylsulfanyl]-1,2,4-triazole
CID 78883251
N-(2-ethylphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126132872
propan-2-yl 3-[[2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
CID 126143067
5-methyl-N-[2-[4-methyl-5-(oxolan-2-ylmethylsulfanyl)-1,2,4-triazol-3-yl]ethyl]-3-phenyl-1,2-oxazole-4-carboxamide
CID 45217369
2-[6-(3-nitrophenyl)pyridazin-3-yl]sulfanyl-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 7502715
N-(4-methoxyphenyl)-2-[[4-methyl-5-(3-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126132962
2-tert-butyl-4-(3-nitrophenyl)-1-(oxolan-2-ylmethyl)imidazole
CID 67456210

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(3-nitrophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazole?
The IUPAC name of 4-methyl-3-(3-nitrophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazole (CID 1435321) is 4-methyl-3-(3-nitrophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazole.
What is the SMILES notation for 4-methyl-3-(3-nitrophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazole?
The canonical SMILES for 4-methyl-3-(3-nitrophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazole is Cn1c(SC[C@H]2CCCO2)nnc1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-methyl-3-(3-nitrophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazole?
The InChIKey is VUWVECNQWVZJCZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-17-13(10-4-2-5-11(8-10)18(19)20)15-16-14(17)22-9-12-6-3-7-21-12/h2,4-5,8,12H,3,6-7,9H2,1H3/t12-/m1/s1.
What are the key properties of 4-methyl-3-(3-nitrophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazole?
4-methyl-3-(3-nitrophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazole has a molecular weight of 320.37 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(3-nitrophenyl)-5-[[(2R)-oxolan-2-yl]methylsulfanyl]-1,2,4-triazole is sourced from PubChem (CID 1435321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).