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

C11H14BrClN4S — CID 106465227

IUPACN-[(5-bromo-3-methyltriazol-4-yl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)s1)c1c(Br)nnn1C
InChIInChI=1S/C11H14BrClN4S/c1-3-6-14-9(7-4-5-8(13)18-7)10-11(12)15-16-17(10)2/h4-5,9,14H,3,6H2,1-2H3
InChIKeyJUKADRKVQHJEJG-UHFFFAOYSA-N
MW349.69 g/mol
LogP3.38
Rot. Bonds5

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

N-[(5-bromo-3-methyltriazol-4-yl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine (PubChem CID 106465227) has the molecular formula C11H14BrClN4S and a molecular weight of 349.69 g/mol. Its IUPAC name is N-[(5-bromo-3-methyltriazol-4-yl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-3-methyltriazol-4-yl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine
PubChem CID106465227
Molecular FormulaC11H14BrClN4S
Molecular Weight349.69 g/mol
Exact Mass347.98
IUPAC NameN-[(5-bromo-3-methyltriazol-4-yl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc(Cl)s1)c1c(Br)nnn1C
InChIInChI=1S/C11H14BrClN4S/c1-3-6-14-9(7-4-5-8(13)18-7)10-11(12)15-16-17(10)2/h4-5,9,14H,3,6H2,1-2H3
InChIKeyJUKADRKVQHJEJG-UHFFFAOYSA-N
XLogP3.38
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.69
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-bromo-3-methyltriazol-4-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 106465234
N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichlorophenyl)methyl]propan-1-amine
CID 106465347
N-[(5-bromo-3-methyltriazol-4-yl)-(furan-2-yl)methyl]propan-1-amine
CID 106462297
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-dichloro-2-pyridinyl)methyl]propan-1-amine
CID 106462739
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-fluoro-2-methylphenyl)methyl]propan-1-amine
CID 106462267
N-[(5-bromo-3-methyltriazol-4-yl)-(4-propylthiadiazol-5-yl)methyl]propan-1-amine
CID 106464936
N-[(5-chlorothiophen-2-yl)-(2-methyltriazol-4-yl)methyl]propan-1-amine
CID 112735876
N-[1-(5-bromo-3-methyltriazol-4-yl)-2-(4-chlorophenyl)ethyl]propan-1-amine
CID 106462118
N-[(5-chlorothiophen-2-yl)-(4-propylthiadiazol-5-yl)methyl]propan-1-amine
CID 105173463

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-methyltriazol-4-yl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-3-methyltriazol-4-yl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine (CID 106465227) is N-[(5-bromo-3-methyltriazol-4-yl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-3-methyltriazol-4-yl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-3-methyltriazol-4-yl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine is CCCNC(c1ccc(Cl)s1)c1c(Br)nnn1C.
What is the InChIKey of N-[(5-bromo-3-methyltriazol-4-yl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine?
The InChIKey is JUKADRKVQHJEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClN4S/c1-3-6-14-9(7-4-5-8(13)18-7)10-11(12)15-16-17(10)2/h4-5,9,14H,3,6H2,1-2H3.
What are the key properties of N-[(5-bromo-3-methyltriazol-4-yl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine?
N-[(5-bromo-3-methyltriazol-4-yl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine has a molecular weight of 349.69 g/mol, XLogP of 3.38, 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)-(5-chlorothiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 106465227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).