N-[(5-bromo-3-methyltriazol-4-yl)-(furan-2-yl)methyl]propan-1-amine

C11H15BrN4O — CID 106462297

IUPACN-[(5-bromo-3-methyltriazol-4-yl)-(furan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccco1)c1c(Br)nnn1C
InChIInChI=1S/C11H15BrN4O/c1-3-6-13-9(8-5-4-7-17-8)10-11(12)14-15-16(10)2/h4-5,7,9,13H,3,6H2,1-2H3
InChIKeyKSANFJKUJKWCPV-UHFFFAOYSA-N
MW299.17 g/mol
LogP2.26
Rot. Bonds5

About N-[(5-bromo-3-methyltriazol-4-yl)-(furan-2-yl)methyl]propan-1-amine

N-[(5-bromo-3-methyltriazol-4-yl)-(furan-2-yl)methyl]propan-1-amine (PubChem CID 106462297) has the molecular formula C11H15BrN4O and a molecular weight of 299.17 g/mol. Its IUPAC name is N-[(5-bromo-3-methyltriazol-4-yl)-(furan-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-3-methyltriazol-4-yl)-(furan-2-yl)methyl]propan-1-amine
PubChem CID106462297
Molecular FormulaC11H15BrN4O
Molecular Weight299.17 g/mol
Exact Mass298.04
IUPAC NameN-[(5-bromo-3-methyltriazol-4-yl)-(furan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccco1)c1c(Br)nnn1C
InChIInChI=1S/C11H15BrN4O/c1-3-6-13-9(8-5-4-7-17-8)10-11(12)14-15-16(10)2/h4-5,7,9,13H,3,6H2,1-2H3
InChIKeyKSANFJKUJKWCPV-UHFFFAOYSA-N
XLogP2.26
TPSA55.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.17
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-bromo-3-methyltriazol-4-yl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 106465272
N-[(5-bromo-3-methyltriazol-4-yl)-(4-ethylsulfanylphenyl)methyl]propan-1-amine
CID 106849259
N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichlorophenyl)methyl]propan-1-amine
CID 106465347
N-[(4-bromo-3,5-dimethylphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine
CID 106463063
N-[(5-bromo-3-methyltriazol-4-yl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine
CID 106465227
N-[(5-bromo-3-methyltriazol-4-yl)-(5-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 106462267
N-[1-(5-bromo-3-methyltriazol-4-yl)-2,2-difluoroethyl]propan-1-amine
CID 106465403
N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichloro-2-pyridinyl)methyl]propan-1-amine
CID 106462739
N-[(5-bromo-3-methyltriazol-4-yl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 106465154
N-[(5-bromo-3-methyltriazol-4-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 106465234
N-[(4-bromo-2-methoxyphenyl)-(5-bromo-3-methyltriazol-4-yl)methyl]propan-1-amine
CID 106464593
N-[(5-bromo-3-methyltriazol-4-yl)-(3-methoxy-4-methylphenyl)methyl]propan-1-amine
CID 106465091

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-methyltriazol-4-yl)-(furan-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-3-methyltriazol-4-yl)-(furan-2-yl)methyl]propan-1-amine (CID 106462297) is N-[(5-bromo-3-methyltriazol-4-yl)-(furan-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-3-methyltriazol-4-yl)-(furan-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-3-methyltriazol-4-yl)-(furan-2-yl)methyl]propan-1-amine is CCCNC(c1ccco1)c1c(Br)nnn1C.
What is the InChIKey of N-[(5-bromo-3-methyltriazol-4-yl)-(furan-2-yl)methyl]propan-1-amine?
The InChIKey is KSANFJKUJKWCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN4O/c1-3-6-13-9(8-5-4-7-17-8)10-11(12)14-15-16(10)2/h4-5,7,9,13H,3,6H2,1-2H3.
What are the key properties of N-[(5-bromo-3-methyltriazol-4-yl)-(furan-2-yl)methyl]propan-1-amine?
N-[(5-bromo-3-methyltriazol-4-yl)-(furan-2-yl)methyl]propan-1-amine has a molecular weight of 299.17 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-3-methyltriazol-4-yl)-(furan-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 106462297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).