1-(5-bromothiophen-2-yl)-N-[(1-tert-butyltriazol-4-yl)methyl]methanamine

C12H17BrN4S — CID 103398951

IUPAC1-(5-bromothiophen-2-yl)-N-[(1-tert-butyltriazol-4-yl)methyl]methanamine
SMILESCC(C)(C)n1cc(CNCc2ccc(Br)s2)nn1
InChIInChI=1S/C12H17BrN4S/c1-12(2,3)17-8-9(15-16-17)6-14-7-10-4-5-11(13)18-10/h4-5,8,14H,6-7H2,1-3H3
InChIKeyDDBYLIFQKUUTRZ-UHFFFAOYSA-N
MW329.27 g/mol
LogP3.15
Rot. Bonds4

About 1-(5-bromothiophen-2-yl)-N-[(1-tert-butyltriazol-4-yl)methyl]methanamine

1-(5-bromothiophen-2-yl)-N-[(1-tert-butyltriazol-4-yl)methyl]methanamine (PubChem CID 103398951) has the molecular formula C12H17BrN4S and a molecular weight of 329.27 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-N-[(1-tert-butyltriazol-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-N-[(1-tert-butyltriazol-4-yl)methyl]methanamine
PubChem CID103398951
Molecular FormulaC12H17BrN4S
Molecular Weight329.27 g/mol
Exact Mass328.04
IUPAC Name1-(5-bromothiophen-2-yl)-N-[(1-tert-butyltriazol-4-yl)methyl]methanamine
SMILESCC(C)(C)n1cc(CNCc2ccc(Br)s2)nn1
InChIInChI=1S/C12H17BrN4S/c1-12(2,3)17-8-9(15-16-17)6-14-7-10-4-5-11(13)18-10/h4-5,8,14H,6-7H2,1-3H3
InChIKeyDDBYLIFQKUUTRZ-UHFFFAOYSA-N
XLogP3.15
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.27
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-bromophenyl)-N-[(1-tert-butyltriazol-4-yl)methyl]methanamine
CID 103398570
1-(5-bromothiophen-2-yl)-N-[(1-tert-butylpyrazol-4-yl)methyl]methanamine
CID 54893638
1-(5-bromothiophen-2-yl)-N-[(5-bromothiophen-2-yl)methyl]methanamine
CID 61011766
N-[(1-tert-butyltriazol-4-yl)methyl]-1-pyridin-2-ylmethanamine
CID 103398556
N-[(1-tert-butyltriazol-4-yl)methyl]-2-methylpropan-2-amine
CID 103398443
N-[(1-tert-butyltriazol-4-yl)methyl]-1-(2,3-dihydro-1-benzofuran-2-yl)methanamine
CID 103398947
1-(5-bromothiophen-2-yl)-N-[(2-tert-butyl-1,3-thiazol-5-yl)methyl]methanamine
CID 55138618
3-[(1-tert-butyltriazol-4-yl)methylamino]propanenitrile
CID 103398646
N-[(1-tert-butyltriazol-4-yl)methyl]-4-fluoroaniline
CID 103398542
N-[(1-tert-butyltriazol-4-yl)methyl]-2,2-dimethylpropanamide
CID 67952412
1-(1-tert-butyltriazol-4-yl)-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)methanamine
CID 103398634
3-[(1-tert-butyltriazol-4-yl)methylamino]-1,1-difluoropropan-2-ol
CID 103527457

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-N-[(1-tert-butyltriazol-4-yl)methyl]methanamine?
The IUPAC name of 1-(5-bromothiophen-2-yl)-N-[(1-tert-butyltriazol-4-yl)methyl]methanamine (CID 103398951) is 1-(5-bromothiophen-2-yl)-N-[(1-tert-butyltriazol-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-N-[(1-tert-butyltriazol-4-yl)methyl]methanamine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-N-[(1-tert-butyltriazol-4-yl)methyl]methanamine is CC(C)(C)n1cc(CNCc2ccc(Br)s2)nn1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-N-[(1-tert-butyltriazol-4-yl)methyl]methanamine?
The InChIKey is DDBYLIFQKUUTRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4S/c1-12(2,3)17-8-9(15-16-17)6-14-7-10-4-5-11(13)18-10/h4-5,8,14H,6-7H2,1-3H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-N-[(1-tert-butyltriazol-4-yl)methyl]methanamine?
1-(5-bromothiophen-2-yl)-N-[(1-tert-butyltriazol-4-yl)methyl]methanamine has a molecular weight of 329.27 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-N-[(1-tert-butyltriazol-4-yl)methyl]methanamine is sourced from PubChem (CID 103398951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).