4-[5-[2-(4-bromoanilino)ethyl]-1H-1,2,4-triazol-3-yl]aniline

C16H16BrN5 — CID 53264408

IUPAC4-[5-[2-(4-bromoanilino)ethyl]-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1ccc(-c2n[nH]c(CCNc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C16H16BrN5/c17-12-3-7-14(8-4-12)19-10-9-15-20-16(22-21-15)11-1-5-13(18)6-2-11/h1-8,19H,9-10,18H2,(H,20,21,22)
InChIKeyAUJZSSLIWMCWSS-UHFFFAOYSA-N
MW358.24 g/mol
LogP3.47
Rot. Bonds5

About 4-[5-[2-(4-bromoanilino)ethyl]-1H-1,2,4-triazol-3-yl]aniline

4-[5-[2-(4-bromoanilino)ethyl]-1H-1,2,4-triazol-3-yl]aniline (PubChem CID 53264408) has the molecular formula C16H16BrN5 and a molecular weight of 358.24 g/mol. Its IUPAC name is 4-[5-[2-(4-bromoanilino)ethyl]-1H-1,2,4-triazol-3-yl]aniline.

Molecular Properties

Compound Name4-[5-[2-(4-bromoanilino)ethyl]-1H-1,2,4-triazol-3-yl]aniline
PubChem CID53264408
Molecular FormulaC16H16BrN5
Molecular Weight358.24 g/mol
Exact Mass357.06
IUPAC Name4-[5-[2-(4-bromoanilino)ethyl]-1H-1,2,4-triazol-3-yl]aniline
SMILESNc1ccc(-c2n[nH]c(CCNc3ccc(Br)cc3)n2)cc1
InChIInChI=1S/C16H16BrN5/c17-12-3-7-14(8-4-12)19-10-9-15-20-16(22-21-15)11-1-5-13(18)6-2-11/h1-8,19H,9-10,18H2,(H,20,21,22)
InChIKeyAUJZSSLIWMCWSS-UHFFFAOYSA-N
XLogP3.47
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[5-(2-phenylethyl)-1H-1,2,4-triazol-3-yl]aniline
CID 82568521
4-bromo-N-[2-[5-(2,2-dimethylpropyl)-1H-1,2,4-triazol-3-yl]ethyl]aniline
CID 53264403
4-[5-[(4-aminophenoxy)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 53264640
2-[3-(3,4-difluorophenyl)-1H-1,2,4-triazol-5-yl]ethanamine
CID 56773382
2-bromo-5-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 107814436
N-[[3-(4-tert-butylphenyl)-1H-1,2,4-triazol-5-yl]methyl]-4-fluoroaniline
CID 43840047
4-methoxy-N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]aniline
CID 43840001
4-N-(2-bromoethyl)benzene-1,4-diamine
CID 70360117
(2S)-2-amino-N-[[3-(4-bromophenyl)-1H-1,2,4-triazol-5-yl]methyl]propanamide
CID 119315527
N-[2-(3-ethyl-1H-1,2,4-triazol-5-yl)ethyl]-4-fluoroaniline
CID 53264336
2-methyl-4-(5-propyl-1H-1,2,4-triazol-3-yl)aniline
CID 61339107
4-[5-[(3,5-dichlorophenyl)methyl]-1H-1,2,4-triazol-3-yl]aniline
CID 82568531

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-(4-bromoanilino)ethyl]-1H-1,2,4-triazol-3-yl]aniline?
The IUPAC name of 4-[5-[2-(4-bromoanilino)ethyl]-1H-1,2,4-triazol-3-yl]aniline (CID 53264408) is 4-[5-[2-(4-bromoanilino)ethyl]-1H-1,2,4-triazol-3-yl]aniline.
What is the SMILES notation for 4-[5-[2-(4-bromoanilino)ethyl]-1H-1,2,4-triazol-3-yl]aniline?
The canonical SMILES for 4-[5-[2-(4-bromoanilino)ethyl]-1H-1,2,4-triazol-3-yl]aniline is Nc1ccc(-c2n[nH]c(CCNc3ccc(Br)cc3)n2)cc1.
What is the InChIKey of 4-[5-[2-(4-bromoanilino)ethyl]-1H-1,2,4-triazol-3-yl]aniline?
The InChIKey is AUJZSSLIWMCWSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrN5/c17-12-3-7-14(8-4-12)19-10-9-15-20-16(22-21-15)11-1-5-13(18)6-2-11/h1-8,19H,9-10,18H2,(H,20,21,22).
What are the key properties of 4-[5-[2-(4-bromoanilino)ethyl]-1H-1,2,4-triazol-3-yl]aniline?
4-[5-[2-(4-bromoanilino)ethyl]-1H-1,2,4-triazol-3-yl]aniline has a molecular weight of 358.24 g/mol, XLogP of 3.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-(4-bromoanilino)ethyl]-1H-1,2,4-triazol-3-yl]aniline is sourced from PubChem (CID 53264408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).