N-[(5-chlorofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine

C10H13ClN4O — CID 63332265

IUPACN-[(5-chlorofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCc1ccc(Cl)o1
InChIInChI=1S/C10H13ClN4O/c1-15-7-13-14-10(15)4-5-12-6-8-2-3-9(11)16-8/h2-3,7,12H,4-6H2,1H3
InChIKeyPNFYPTJZWBCEIT-UHFFFAOYSA-N
MW240.69 g/mol
LogP1.39
Rot. Bonds5

About N-[(5-chlorofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine

N-[(5-chlorofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 63332265) has the molecular formula C10H13ClN4O and a molecular weight of 240.69 g/mol. Its IUPAC name is N-[(5-chlorofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-chlorofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID63332265
Molecular FormulaC10H13ClN4O
Molecular Weight240.69 g/mol
Exact Mass240.08
IUPAC NameN-[(5-chlorofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCn1cnnc1CCNCc1ccc(Cl)o1
InChIInChI=1S/C10H13ClN4O/c1-15-7-13-14-10(15)4-5-12-6-8-2-3-9(11)16-8/h2-3,7,12H,4-6H2,1H3
InChIKeyPNFYPTJZWBCEIT-UHFFFAOYSA-N
XLogP1.39
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4,5-dibromofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 55202670
N-[(2,6-dichlorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63329248
N-(1-benzofuran-2-ylmethyl)-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 55201328
N-[(2-chloro-1-benzofuran-3-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 82759810
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332661
N-[(4-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63328885
N-[(2-chloro-3-fluorophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 112652052
N-[(4-tert-butylphenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63328712
2-(4-methyl-1,2,4-triazol-3-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 63329034
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 107124058
N-[(2-chloro-5-nitrophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332347
2-(4-methyl-1,2,4-triazol-3-yl)-N-(pyrimidin-5-ylmethyl)ethanamine
CID 63332413

Frequently Asked Questions

What is the IUPAC name of N-[(5-chlorofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(5-chlorofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 63332265) is N-[(5-chlorofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(5-chlorofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(5-chlorofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is Cn1cnnc1CCNCc1ccc(Cl)o1.
What is the InChIKey of N-[(5-chlorofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is PNFYPTJZWBCEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN4O/c1-15-7-13-14-10(15)4-5-12-6-8-2-3-9(11)16-8/h2-3,7,12H,4-6H2,1H3.
What are the key properties of N-[(5-chlorofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[(5-chlorofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 240.69 g/mol, XLogP of 1.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chlorofuran-2-yl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 63332265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).