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

C13H19BrN4S — CID 106465234

IUPACN-[(5-bromo-3-methyltriazol-4-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(C)s1)c1c(Br)nnn1C
InChIInChI=1S/C13H19BrN4S/c1-5-6-15-11(10-7-8(2)9(3)19-10)12-13(14)16-17-18(12)4/h7,11,15H,5-6H2,1-4H3
InChIKeyZGPQGRFLBYIDCX-UHFFFAOYSA-N
MW343.29 g/mol
LogP3.34
Rot. Bonds5

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

N-[(5-bromo-3-methyltriazol-4-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine (PubChem CID 106465234) has the molecular formula C13H19BrN4S and a molecular weight of 343.29 g/mol. Its IUPAC name is N-[(5-bromo-3-methyltriazol-4-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-3-methyltriazol-4-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
PubChem CID106465234
Molecular FormulaC13H19BrN4S
Molecular Weight343.29 g/mol
Exact Mass342.05
IUPAC NameN-[(5-bromo-3-methyltriazol-4-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(C)c(C)s1)c1c(Br)nnn1C
InChIInChI=1S/C13H19BrN4S/c1-5-6-15-11(10-7-8(2)9(3)19-10)12-13(14)16-17-18(12)4/h7,11,15H,5-6H2,1-4H3
InChIKeyZGPQGRFLBYIDCX-UHFFFAOYSA-N
XLogP3.34
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.29
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromo-3-methyltriazol-4-yl)-1-(4,5-dimethylthiophen-2-yl)-N-methylmethanamine
CID 106464716
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-[(4-bromo-1-ethylpyrazol-5-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 105039919
N-[(5-bromo-3-methyltriazol-4-yl)-(3,5-dichlorophenyl)methyl]propan-1-amine
CID 106465347
N-[(5-bromo-3-methyltriazol-4-yl)-(3-methoxy-4-methylphenyl)methyl]propan-1-amine
CID 106465091
N-[(5-bromo-3-methyltriazol-4-yl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 106465272
N-[(5-bromothiophen-2-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 65237372
N-[(4,5-dimethylthiophen-2-yl)-(1-methylpyrazol-3-yl)methyl]propan-1-amine
CID 103134486
N-[(5-bromo-3-methyltriazol-4-yl)-(furan-2-yl)methyl]propan-1-amine
CID 106462297
N-[(5-bromo-3-methyltriazol-4-yl)-(3-ethyl-1-methylpyrazol-4-yl)methyl]propan-1-amine
CID 106465154

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-3-methyltriazol-4-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-3-methyltriazol-4-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine (CID 106465234) is N-[(5-bromo-3-methyltriazol-4-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-3-methyltriazol-4-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-3-methyltriazol-4-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine is CCCNC(c1cc(C)c(C)s1)c1c(Br)nnn1C.
What is the InChIKey of N-[(5-bromo-3-methyltriazol-4-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
The InChIKey is ZGPQGRFLBYIDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN4S/c1-5-6-15-11(10-7-8(2)9(3)19-10)12-13(14)16-17-18(12)4/h7,11,15H,5-6H2,1-4H3.
What are the key properties of N-[(5-bromo-3-methyltriazol-4-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine?
N-[(5-bromo-3-methyltriazol-4-yl)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine has a molecular weight of 343.29 g/mol, XLogP of 3.34, 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)-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 106465234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).