3-[(5-nitro-2-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

C12H15N5O3S — CID 56825971

IUPAC3-[(5-nitro-2-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCC(C)Oc1ccc([N+](=O)[O-])cc1CSc1n[nH]c(N)n1
InChIInChI=1S/C12H15N5O3S/c1-7(2)20-10-4-3-9(17(18)19)5-8(10)6-21-12-14-11(13)15-16-12/h3-5,7H,6H2,1-2H3,(H3,13,14,15,16)
InChIKeyOKFGWJZXEUDTOU-UHFFFAOYSA-N
MW309.35 g/mol
LogP2.37
Rot. Bonds6

About 3-[(5-nitro-2-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine

3-[(5-nitro-2-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (PubChem CID 56825971) has the molecular formula C12H15N5O3S and a molecular weight of 309.35 g/mol. Its IUPAC name is 3-[(5-nitro-2-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.

Molecular Properties

Compound Name3-[(5-nitro-2-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
PubChem CID56825971
Molecular FormulaC12H15N5O3S
Molecular Weight309.35 g/mol
Exact Mass309.09
IUPAC Name3-[(5-nitro-2-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
SMILESCC(C)Oc1ccc([N+](=O)[O-])cc1CSc1n[nH]c(N)n1
InChIInChI=1S/C12H15N5O3S/c1-7(2)20-10-4-3-9(17(18)19)5-8(10)6-21-12-14-11(13)15-16-12/h3-5,7H,6H2,1-2H3,(H3,13,14,15,16)
InChIKeyOKFGWJZXEUDTOU-UHFFFAOYSA-N
XLogP2.37
TPSA119.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.35
LogP ≤ 52.37
H-Bond Donors ≤ 52
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

5-(2-cyclopentylethyl)-3-[(2-methoxy-5-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 35936454
4-nitro-2-[(4,5,6-trimethylpyrimidin-2-yl)sulfanylmethyl]aniline
CID 65041371
N-[(5-nitro-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43472747
3-[(3,4-dimethoxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine
CID 43248821
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-nitrophenyl)propanamide
CID 4013525
4-bromo-2-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 79524837
2-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-4-nitroaniline
CID 62267523
3-chloro-4-[(2-methoxy-5-nitrophenyl)methylsulfanyl]aniline
CID 43305426
1-[(2-methoxy-5-nitrophenyl)methylsulfanyl]propan-2-amine
CID 66219193
2-[(2-hydrazinyl-5-nitrophenyl)methylsulfanyl]pyrimidine-4,6-diamine
CID 62251379
3-[methyl-[(5-nitro-2-propan-2-yloxyphenyl)methyl]amino]propanoic acid;hydrochloride
CID 119911556
3-[(3-nitrophenyl)methoxy]-1H-1,2,4-triazol-5-amine
CID 100786248

Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitro-2-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The IUPAC name of 3-[(5-nitro-2-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine (CID 56825971) is 3-[(5-nitro-2-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine.
What is the SMILES notation for 3-[(5-nitro-2-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The canonical SMILES for 3-[(5-nitro-2-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is CC(C)Oc1ccc([N+](=O)[O-])cc1CSc1n[nH]c(N)n1.
What is the InChIKey of 3-[(5-nitro-2-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
The InChIKey is OKFGWJZXEUDTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O3S/c1-7(2)20-10-4-3-9(17(18)19)5-8(10)6-21-12-14-11(13)15-16-12/h3-5,7H,6H2,1-2H3,(H3,13,14,15,16).
What are the key properties of 3-[(5-nitro-2-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine?
3-[(5-nitro-2-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine has a molecular weight of 309.35 g/mol, XLogP of 2.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitro-2-propan-2-yloxyphenyl)methylsulfanyl]-1H-1,2,4-triazol-5-amine is sourced from PubChem (CID 56825971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).