5-nitro-N-[3-(triazol-1-yl)propyl]-1,3-thiazol-2-amine

C8H10N6O2S — CID 102771034

IUPAC5-nitro-N-[3-(triazol-1-yl)propyl]-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cnc(NCCCn2ccnn2)s1
InChIInChI=1S/C8H10N6O2S/c15-14(16)7-6-10-8(17-7)9-2-1-4-13-5-3-11-12-13/h3,5-6H,1-2,4H2,(H,9,10)
InChIKeyFXJGCBZXPHBFLC-UHFFFAOYSA-N
MW254.27 g/mol
LogP1.14
Rot. Bonds6

About 5-nitro-N-[3-(triazol-1-yl)propyl]-1,3-thiazol-2-amine

5-nitro-N-[3-(triazol-1-yl)propyl]-1,3-thiazol-2-amine (PubChem CID 102771034) has the molecular formula C8H10N6O2S and a molecular weight of 254.27 g/mol. Its IUPAC name is 5-nitro-N-[3-(triazol-1-yl)propyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-nitro-N-[3-(triazol-1-yl)propyl]-1,3-thiazol-2-amine
PubChem CID102771034
Molecular FormulaC8H10N6O2S
Molecular Weight254.27 g/mol
Exact Mass254.06
IUPAC Name5-nitro-N-[3-(triazol-1-yl)propyl]-1,3-thiazol-2-amine
SMILESO=[N+]([O-])c1cnc(NCCCn2ccnn2)s1
InChIInChI=1S/C8H10N6O2S/c15-14(16)7-6-10-8(17-7)9-2-1-4-13-5-3-11-12-13/h3,5-6H,1-2,4H2,(H,9,10)
InChIKeyFXJGCBZXPHBFLC-UHFFFAOYSA-N
XLogP1.14
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(5-nitro-1,3-thiazol-2-yl)amino]propan-1-ol
CID 102770428
N-(4-methylpentyl)-5-nitro-1,3-thiazol-2-amine
CID 102770556
N-(3-methylsulfinylpropyl)-5-nitro-1,3-thiazol-2-amine
CID 102771097
N-(3-cyclopentylpropyl)-5-nitro-1,3-thiazol-2-amine
CID 106013018
N',N'-dimethyl-N-(5-nitro-1,3-thiazol-2-yl)ethane-1,2-diamine
CID 102770364
N-(2-methylsulfanylethyl)-5-nitro-1,3-thiazol-2-amine
CID 102770820
N-(2-cyclopropylethyl)-5-nitro-1,3-thiazol-2-amine
CID 102770884
N-(5-nitro-1,3-thiazol-2-yl)-N'-propan-2-ylethane-1,2-diamine
CID 102771295
4-methyl-1-[(5-nitro-1,3-thiazol-2-yl)amino]pentan-2-ol
CID 107153381
N-[4-(2-methoxyethoxy)butyl]-5-nitro-1,3-thiazol-2-amine
CID 102771044
2-(1-methylimidazol-2-yl)sulfanyl-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 593328
5-nitro-N-pyrrol-1-yl-1,3-thiazol-2-amine
CID 102770909

Frequently Asked Questions

What is the IUPAC name of 5-nitro-N-[3-(triazol-1-yl)propyl]-1,3-thiazol-2-amine?
The IUPAC name of 5-nitro-N-[3-(triazol-1-yl)propyl]-1,3-thiazol-2-amine (CID 102771034) is 5-nitro-N-[3-(triazol-1-yl)propyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 5-nitro-N-[3-(triazol-1-yl)propyl]-1,3-thiazol-2-amine?
The canonical SMILES for 5-nitro-N-[3-(triazol-1-yl)propyl]-1,3-thiazol-2-amine is O=[N+]([O-])c1cnc(NCCCn2ccnn2)s1.
What is the InChIKey of 5-nitro-N-[3-(triazol-1-yl)propyl]-1,3-thiazol-2-amine?
The InChIKey is FXJGCBZXPHBFLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N6O2S/c15-14(16)7-6-10-8(17-7)9-2-1-4-13-5-3-11-12-13/h3,5-6H,1-2,4H2,(H,9,10).
What are the key properties of 5-nitro-N-[3-(triazol-1-yl)propyl]-1,3-thiazol-2-amine?
5-nitro-N-[3-(triazol-1-yl)propyl]-1,3-thiazol-2-amine has a molecular weight of 254.27 g/mol, XLogP of 1.14, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-N-[3-(triazol-1-yl)propyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 102771034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).