N-[(4-bromothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

C14H13BrN4S — CID 43694610

IUPACN-[(4-bromothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1nc(-c2ccccc2NCc2cc(Br)cs2)n[nH]1
InChIInChI=1S/C14H13BrN4S/c1-9-17-14(19-18-9)12-4-2-3-5-13(12)16-7-11-6-10(15)8-20-11/h2-6,8,16H,7H2,1H3,(H,17,18,19)
InChIKeyQSROSAAGIVGPKR-UHFFFAOYSA-N
MW349.26 g/mol
LogP4.22
Rot. Bonds4

About N-[(4-bromothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline

N-[(4-bromothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 43694610) has the molecular formula C14H13BrN4S and a molecular weight of 349.26 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID43694610
Molecular FormulaC14H13BrN4S
Molecular Weight349.26 g/mol
Exact Mass348.00
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1nc(-c2ccccc2NCc2cc(Br)cs2)n[nH]1
InChIInChI=1S/C14H13BrN4S/c1-9-17-14(19-18-9)12-4-2-3-5-13(12)16-7-11-6-10(15)8-20-11/h2-6,8,16H,7H2,1H3,(H,17,18,19)
InChIKeyQSROSAAGIVGPKR-UHFFFAOYSA-N
XLogP4.22
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 43694567
2-(5-methyl-1H-1,2,4-triazol-3-yl)-N-propylaniline
CID 43694606
N-[(2-methyl-1H-imidazol-5-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 62742894
N-[(5-methyl-1H-pyrazol-4-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 43694598
5-bromo-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]thiophene-3-carboxamide
CID 60956125
N-[(4-bromothiophen-2-yl)methyl]-2,4-dimethylaniline
CID 28972836
N-[(4-bromothiophen-2-yl)methyl]-2,5-dimethylaniline
CID 28972942
N-[(4-bromothiophen-2-yl)methyl]-2-(trifluoromethyl)aniline
CID 28972863
N-[(4-bromothiophen-2-yl)methyl]-2-ethoxyaniline
CID 28972860
2-methyl-N-[2-(5-methyl-1H-1,2,4-triazol-3-yl)phenyl]butanamide
CID 47423979
2-bromo-N-[(4-bromothiophen-2-yl)methyl]-4-methylaniline
CID 28972854
4-[(4-bromothiophen-2-yl)methylamino]-3-methylbenzoic acid
CID 43736169

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (CID 43694610) is N-[(4-bromothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is Cc1nc(-c2ccccc2NCc2cc(Br)cs2)n[nH]1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is QSROSAAGIVGPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4S/c1-9-17-14(19-18-9)12-4-2-3-5-13(12)16-7-11-6-10(15)8-20-11/h2-6,8,16H,7H2,1H3,(H,17,18,19).
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
N-[(4-bromothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 349.26 g/mol, XLogP of 4.22, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-2-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 43694610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).