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

C14H13BrN4S — CID 43686638

IUPACN-[(5-bromothiophen-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1cnnc1-c1ccc(NCc2ccc(Br)s2)cc1
InChIInChI=1S/C14H13BrN4S/c1-19-9-17-18-14(19)10-2-4-11(5-3-10)16-8-12-6-7-13(15)20-12/h2-7,9,16H,8H2,1H3
InChIKeyKYJMUOLHTAHOBK-UHFFFAOYSA-N
MW349.26 g/mol
LogP3.92
Rot. Bonds4

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

N-[(5-bromothiophen-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline (PubChem CID 43686638) has the molecular formula C14H13BrN4S and a molecular weight of 349.26 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline
PubChem CID43686638
Molecular FormulaC14H13BrN4S
Molecular Weight349.26 g/mol
Exact Mass348.00
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline
SMILESCn1cnnc1-c1ccc(NCc2ccc(Br)s2)cc1
InChIInChI=1S/C14H13BrN4S/c1-19-9-17-18-14(19)10-2-4-11(5-3-10)16-8-12-6-7-13(15)20-12/h2-7,9,16H,8H2,1H3
InChIKeyKYJMUOLHTAHOBK-UHFFFAOYSA-N
XLogP3.92
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-bromofuran-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 43686632
N-[(3-bromofuran-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 103818687
3-(4-bromophenyl)-4-methyl-1,2,4-triazole
CID 79014882
N-(2-methylpentyl)-4-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 43686586
3-[[4-(4-methyl-1,2,4-triazol-3-yl)anilino]methyl]phenol
CID 43686641
N-[(1-ethylpyrazol-4-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 103818685
N-[(5-bromothiophen-2-yl)methyl]-1-methylpyrazol-3-amine
CID 60808995
N-[(5-bromothiophen-2-yl)methyl]-2-methyl-4-(1,3,4-oxadiazol-2-yl)aniline
CID 43735629
N-[(5-bromothiophen-2-yl)methyl]-4-ethylsulfonylaniline
CID 43689671
4-[(5-bromothiophen-2-yl)methylamino]-N-ethylbenzamide
CID 43728545
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-(4-methyl-1,2,4-triazol-3-yl)aniline
CID 60983287
3-(5-ethylthiophen-2-yl)-4-methyl-1,2,4-triazole
CID 115395259

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline (CID 43686638) is N-[(5-bromothiophen-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline is Cn1cnnc1-c1ccc(NCc2ccc(Br)s2)cc1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline?
The InChIKey is KYJMUOLHTAHOBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN4S/c1-19-9-17-18-14(19)10-2-4-11(5-3-10)16-8-12-6-7-13(15)20-12/h2-7,9,16H,8H2,1H3.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline?
N-[(5-bromothiophen-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline has a molecular weight of 349.26 g/mol, XLogP of 3.92, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-4-(4-methyl-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 43686638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).