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

C13H11BrN4S — CID 115379987

IUPACN-[(3-bromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
SMILESBrc1ccsc1CNc1ccccc1-n1cncn1
InChIInChI=1S/C13H11BrN4S/c14-10-5-6-19-13(10)7-16-11-3-1-2-4-12(11)18-9-15-8-17-18/h1-6,8-9,16H,7H2
InChIKeyUXIDOMRFBUGKSJ-UHFFFAOYSA-N
MW335.23 g/mol
LogP3.70
Rot. Bonds4

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

N-[(3-bromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline (PubChem CID 115379987) has the molecular formula C13H11BrN4S and a molecular weight of 335.23 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
PubChem CID115379987
Molecular FormulaC13H11BrN4S
Molecular Weight335.23 g/mol
Exact Mass333.99
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
SMILESBrc1ccsc1CNc1ccccc1-n1cncn1
InChIInChI=1S/C13H11BrN4S/c14-10-5-6-19-13(10)7-16-11-3-1-2-4-12(11)18-9-15-8-17-18/h1-6,8-9,16H,7H2
InChIKeyUXIDOMRFBUGKSJ-UHFFFAOYSA-N
XLogP3.70
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.23
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(3-bromothiophen-2-yl)methyl]-5-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 115379899
N-[(3-bromothiophen-2-yl)methyl]-3-chloro-2-(1,2,4-triazol-1-yl)aniline
CID 115380035
N-[(4,5-dibromofuran-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 62083593
N-[(3-bromothiophen-2-yl)methyl]-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80930025
N-[(4-bromo-3-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 66474810
2-bromo-4-[[2-(1,2,4-triazol-1-yl)anilino]methyl]phenol
CID 63047079
N-[(2-methylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43426538
3-[[2-(1,2,4-triazol-1-yl)anilino]methyl]benzene-1,2-diol
CID 61318676
N-[(3-bromothiophen-2-yl)methyl]-2-phenylaniline
CID 63488585
[5-[[2-(1,2,4-triazol-1-yl)anilino]methyl]furan-2-yl]methanol
CID 64580527
N-[(1-methylpyrrol-3-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 66398320
N-[(3,4-dimethylphenyl)methyl]-2-(1,2,4-triazol-1-yl)aniline
CID 43784452

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline (CID 115379987) is N-[(3-bromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline is Brc1ccsc1CNc1ccccc1-n1cncn1.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
The InChIKey is UXIDOMRFBUGKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrN4S/c14-10-5-6-19-13(10)7-16-11-3-1-2-4-12(11)18-9-15-8-17-18/h1-6,8-9,16H,7H2.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline?
N-[(3-bromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline has a molecular weight of 335.23 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-2-(1,2,4-triazol-1-yl)aniline is sourced from PubChem (CID 115379987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).