5-nitro-N-[(R)-phenyl(1H-1,2,4-triazol-5-yl)methyl]-1,3-thiazol-2-amine

C12H10N6O2S — CID 124873848

IUPAC5-nitro-N-[(R)-phenyl(1H-1,2,4-triazol-5-yl)methyl]-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cnc(N[C@H](c2ccccc2)c2ncn[nH]2)s1
InChIInChI=1S/C12H10N6O2S/c19-18(20)9-6-13-12(21-9)16-10(11-14-7-15-17-11)8-4-2-1-3-5-8/h1-7,10H,(H,13,16)(H,14,15,17)/t10-/m1/s1
InChIKeyOTHZBUAZRQVJFZ-SNVBAGLBSA-N
MW302.32 g/mol
LogP2.37
Rot. Bonds5

About 5-nitro-N-[(R)-phenyl(1H-1,2,4-triazol-5-yl)methyl]-1,3-thiazol-2-amine

5-nitro-N-[(R)-phenyl(1H-1,2,4-triazol-5-yl)methyl]-1,3-thiazol-2-amine (PubChem CID 124873848) has the molecular formula C12H10N6O2S and a molecular weight of 302.32 g/mol. Its IUPAC name is 5-nitro-N-[(R)-phenyl(1H-1,2,4-triazol-5-yl)methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-nitro-N-[(R)-phenyl(1H-1,2,4-triazol-5-yl)methyl]-1,3-thiazol-2-amine
PubChem CID124873848
Molecular FormulaC12H10N6O2S
Molecular Weight302.32 g/mol
Exact Mass302.06
IUPAC Name5-nitro-N-[(R)-phenyl(1H-1,2,4-triazol-5-yl)methyl]-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cnc(N[C@H](c2ccccc2)c2ncn[nH]2)s1
InChIInChI=1S/C12H10N6O2S/c19-18(20)9-6-13-12(21-9)16-10(11-14-7-15-17-11)8-4-2-1-3-5-8/h1-7,10H,(H,13,16)(H,14,15,17)/t10-/m1/s1
InChIKeyOTHZBUAZRQVJFZ-SNVBAGLBSA-N
XLogP2.37
TPSA109.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.32
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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[(R)-phenyl(1H-1,2,4-triazol-5-yl)methyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-nitro-N-[(R)-phenyl(1H-1,2,4-triazol-5-yl)methyl]-1,3-thiazol-2-amine (CID 124873848) is 5-nitro-N-[(R)-phenyl(1H-1,2,4-triazol-5-yl)methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-nitro-N-[(R)-phenyl(1H-1,2,4-triazol-5-yl)methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-nitro-N-[(R)-phenyl(1H-1,2,4-triazol-5-yl)methyl]-1,3-thiazol-2-amine is O=[N+]([O-])c1cnc(N[C@H](c2ccccc2)c2ncn[nH]2)s1.
What is the InChIKey of 5-nitro-N-[(R)-phenyl(1H-1,2,4-triazol-5-yl)methyl]-1,3-thiazol-2-amine?
The InChIKey is OTHZBUAZRQVJFZ-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H10N6O2S/c19-18(20)9-6-13-12(21-9)16-10(11-14-7-15-17-11)8-4-2-1-3-5-8/h1-7,10H,(H,13,16)(H,14,15,17)/t10-/m1/s1.
What are the key properties of 5-nitro-N-[(R)-phenyl(1H-1,2,4-triazol-5-yl)methyl]-1,3-thiazol-2-amine?
5-nitro-N-[(R)-phenyl(1H-1,2,4-triazol-5-yl)methyl]-1,3-thiazol-2-amine has a molecular weight of 302.32 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[(R)-phenyl(1H-1,2,4-triazol-5-yl)methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 124873848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).