N-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine

C12H9Br2N5S — CID 102834829

IUPACN-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
SMILESBrc1cc(CNc2cccnc2-n2cncn2)sc1Br
InChIInChI=1S/C12H9Br2N5S/c13-9-4-8(20-11(9)14)5-17-10-2-1-3-16-12(10)19-7-15-6-18-19/h1-4,6-7,17H,5H2
InChIKeyPQWYQYSLVSMJMS-UHFFFAOYSA-N
MW415.11 g/mol
LogP3.86
Rot. Bonds4

About N-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine

N-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine (PubChem CID 102834829) has the molecular formula C12H9Br2N5S and a molecular weight of 415.11 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
PubChem CID102834829
Molecular FormulaC12H9Br2N5S
Molecular Weight415.11 g/mol
Exact Mass412.89
IUPAC NameN-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
SMILESBrc1cc(CNc2cccnc2-n2cncn2)sc1Br
InChIInChI=1S/C12H9Br2N5S/c13-9-4-8(20-11(9)14)5-17-10-2-1-3-16-12(10)19-7-15-6-18-19/h1-4,6-7,17H,5H2
InChIKeyPQWYQYSLVSMJMS-UHFFFAOYSA-N
XLogP3.86
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.11
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine with MolForge

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Related Compounds

N-[(4-bromophenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 61167896
N-(pyridin-2-ylmethyl)-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 61167331
4-bromo-2-[[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]methyl]phenol
CID 107737848
N-[(4-bromo-2-fluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 61167521
N-[(3,5-difluorophenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 104819669
N-(pyrazin-2-ylmethyl)-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 62762369
N-[(4-ethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 61166356
3-[[[2-(1,2,4-triazol-1-yl)-3-pyridinyl]amino]methyl]phenol
CID 61168294
N-[(3-chloro-4-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 106816674
N-[(1-ethylpyrazol-4-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 104819670
N-hexyl-2-(1,2,4-triazol-1-yl)pyridin-3-amine
CID 61167520
N-[(4,5-dibromofuran-2-yl)methyl]-2-pyrazol-1-ylpyridin-3-amine
CID 62085914

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine (CID 102834829) is N-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine is Brc1cc(CNc2cccnc2-n2cncn2)sc1Br.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine?
The InChIKey is PQWYQYSLVSMJMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2N5S/c13-9-4-8(20-11(9)14)5-17-10-2-1-3-16-12(10)19-7-15-6-18-19/h1-4,6-7,17H,5H2.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine?
N-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine has a molecular weight of 415.11 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)pyridin-3-amine is sourced from PubChem (CID 102834829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).