2-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,3-benzoxazol-5-amine

C12H12N4OS — CID 62127876

IUPAC2-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,3-benzoxazol-5-amine
SMILESCn1cc(CSc2nc3cc(N)ccc3o2)cn1
InChIInChI=1S/C12H12N4OS/c1-16-6-8(5-14-16)7-18-12-15-10-4-9(13)2-3-11(10)17-12/h2-6H,7,13H2,1H3
InChIKeyRGSJTAUBMLDYSQ-UHFFFAOYSA-N
MW260.32 g/mol
LogP2.44
Rot. Bonds3

About 2-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,3-benzoxazol-5-amine

2-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,3-benzoxazol-5-amine (PubChem CID 62127876) has the molecular formula C12H12N4OS and a molecular weight of 260.32 g/mol. Its IUPAC name is 2-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,3-benzoxazol-5-amine.

Molecular Properties

Compound Name2-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,3-benzoxazol-5-amine
PubChem CID62127876
Molecular FormulaC12H12N4OS
Molecular Weight260.32 g/mol
Exact Mass260.07
IUPAC Name2-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,3-benzoxazol-5-amine
SMILESCn1cc(CSc2nc3cc(N)ccc3o2)cn1
InChIInChI=1S/C12H12N4OS/c1-16-6-8(5-14-16)7-18-12-15-10-4-9(13)2-3-11(10)17-12/h2-6H,7,13H2,1H3
InChIKeyRGSJTAUBMLDYSQ-UHFFFAOYSA-N
XLogP2.44
TPSA69.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.32
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-N-[2-(1-methylpyrazol-4-yl)ethyl]-1,3-benzoxazole-2,5-diamine
CID 80681465
2-[(2,4,6-trimethylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 62549155
2-[(3-bromo-5-fluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 79708840
2-[(5-fluoro-2-methylphenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 105374675
2-[(2,4-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 62197389
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-ethyl-N-methylacetamide
CID 61359830
1-[2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]ethyl]imidazolidin-2-one
CID 61359248
(1-methylpyrazol-4-yl)methyl 5-amino-1-benzofuran-2-carboxylate
CID 62127700
2-[(5-amino-1,3-benzoxazol-2-yl)sulfanyl]-N-propan-2-ylacetamide
CID 61359438
2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-1,3-benzoxazole-2,6-diamine
CID 79893044
2-[(3-bromo-2,6-difluorophenyl)methylsulfanyl]-1,3-benzoxazol-5-amine
CID 106269745
2-[2-[2-(2-methoxyethoxy)ethoxy]ethylsulfanyl]-1,3-benzoxazol-5-amine
CID 104565784

Frequently Asked Questions

What is the IUPAC name of 2-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,3-benzoxazol-5-amine?
The IUPAC name of 2-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,3-benzoxazol-5-amine (CID 62127876) is 2-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,3-benzoxazol-5-amine.
What is the SMILES notation for 2-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,3-benzoxazol-5-amine?
The canonical SMILES for 2-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,3-benzoxazol-5-amine is Cn1cc(CSc2nc3cc(N)ccc3o2)cn1.
What is the InChIKey of 2-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,3-benzoxazol-5-amine?
The InChIKey is RGSJTAUBMLDYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4OS/c1-16-6-8(5-14-16)7-18-12-15-10-4-9(13)2-3-11(10)17-12/h2-6H,7,13H2,1H3.
What are the key properties of 2-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,3-benzoxazol-5-amine?
2-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,3-benzoxazol-5-amine has a molecular weight of 260.32 g/mol, XLogP of 2.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-methylpyrazol-4-yl)methylsulfanyl]-1,3-benzoxazol-5-amine is sourced from PubChem (CID 62127876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).