3-[4-(5-nitrothiophen-2-yl)triazol-1-yl]propan-1-amine

C9H11N5O2S — CID 114078076

IUPAC3-[4-(5-nitrothiophen-2-yl)triazol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2ccc([N+](=O)[O-])s2)nn1
InChIInChI=1S/C9H11N5O2S/c10-4-1-5-13-6-7(11-12-13)8-2-3-9(17-8)14(15)16/h2-3,6H,1,4-5,10H2
InChIKeyLNOLAKFIBRCLAK-UHFFFAOYSA-N
MW253.29 g/mol
LogP1.26
Rot. Bonds5

About 3-[4-(5-nitrothiophen-2-yl)triazol-1-yl]propan-1-amine

3-[4-(5-nitrothiophen-2-yl)triazol-1-yl]propan-1-amine (PubChem CID 114078076) has the molecular formula C9H11N5O2S and a molecular weight of 253.29 g/mol. Its IUPAC name is 3-[4-(5-nitrothiophen-2-yl)triazol-1-yl]propan-1-amine.

Molecular Properties

Compound Name3-[4-(5-nitrothiophen-2-yl)triazol-1-yl]propan-1-amine
PubChem CID114078076
Molecular FormulaC9H11N5O2S
Molecular Weight253.29 g/mol
Exact Mass253.06
IUPAC Name3-[4-(5-nitrothiophen-2-yl)triazol-1-yl]propan-1-amine
SMILESNCCCn1cc(-c2ccc([N+](=O)[O-])s2)nn1
InChIInChI=1S/C9H11N5O2S/c10-4-1-5-13-6-7(11-12-13)8-2-3-9(17-8)14(15)16/h2-3,6H,1,4-5,10H2
InChIKeyLNOLAKFIBRCLAK-UHFFFAOYSA-N
XLogP1.26
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.29
LogP ≤ 51.26
H-Bond Donors ≤ 51
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

3-[4-(4-bromo-2-nitrophenyl)triazol-1-yl]propan-1-amine
CID 114385896
3-(4-phenyltriazol-1-yl)propan-1-amine;hydrochloride
CID 86262386
2,5-bis(5-nitrothiophen-2-yl)thiophene
CID 11046018
2-[1-(3-aminopropyl)triazol-4-yl]-4H-1,3-oxazol-5-one
CID 161460303
3-[1-[2-(4-nitrophenyl)ethyl]triazol-4-yl]propan-1-amine
CID 106221490
2-[1-(3-aminopropyl)triazol-4-yl]acetic acid
CID 107461829
3-[4-(1-aminoethyl)triazol-1-yl]propan-1-amine
CID 114419828
3-(4-chloro-3-nitropyrazol-1-yl)propan-1-amine
CID 19618117
2-[4-(4-bromo-5-chlorothiophen-2-yl)triazol-1-yl]ethanamine
CID 102845927
3-[1-(4-aminobutyl)triazol-4-yl]aniline
CID 90433916
N-(4-chlorophenyl)-4-(5-nitrothiophen-2-yl)-1,3-thiazol-2-amine
CID 10688355
3-[4-(3-chloro-5-fluorophenyl)triazol-1-yl]propan-1-amine
CID 114455220

Frequently Asked Questions

What is the IUPAC name of 3-[4-(5-nitrothiophen-2-yl)triazol-1-yl]propan-1-amine?
The IUPAC name of 3-[4-(5-nitrothiophen-2-yl)triazol-1-yl]propan-1-amine (CID 114078076) is 3-[4-(5-nitrothiophen-2-yl)triazol-1-yl]propan-1-amine.
What is the SMILES notation for 3-[4-(5-nitrothiophen-2-yl)triazol-1-yl]propan-1-amine?
The canonical SMILES for 3-[4-(5-nitrothiophen-2-yl)triazol-1-yl]propan-1-amine is NCCCn1cc(-c2ccc([N+](=O)[O-])s2)nn1.
What is the InChIKey of 3-[4-(5-nitrothiophen-2-yl)triazol-1-yl]propan-1-amine?
The InChIKey is LNOLAKFIBRCLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N5O2S/c10-4-1-5-13-6-7(11-12-13)8-2-3-9(17-8)14(15)16/h2-3,6H,1,4-5,10H2.
What are the key properties of 3-[4-(5-nitrothiophen-2-yl)triazol-1-yl]propan-1-amine?
3-[4-(5-nitrothiophen-2-yl)triazol-1-yl]propan-1-amine has a molecular weight of 253.29 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(5-nitrothiophen-2-yl)triazol-1-yl]propan-1-amine is sourced from PubChem (CID 114078076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).