2-bromo-5-chloro-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline

C15H12BrClN4 — CID 81269114

IUPAC2-bromo-5-chloro-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline
SMILESClc1ccc(Br)c(NCc2n[nH]nc2-c2ccccc2)c1
InChIInChI=1S/C15H12BrClN4/c16-12-7-6-11(17)8-13(12)18-9-14-15(20-21-19-14)10-4-2-1-3-5-10/h1-8,18H,9H2,(H,19,20,21)
InChIKeyFTCKWOPPXMSRJX-UHFFFAOYSA-N
MW363.65 g/mol
LogP4.50
Rot. Bonds4

About 2-bromo-5-chloro-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline

2-bromo-5-chloro-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline (PubChem CID 81269114) has the molecular formula C15H12BrClN4 and a molecular weight of 363.65 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-chloro-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline
PubChem CID81269114
Molecular FormulaC15H12BrClN4
Molecular Weight363.65 g/mol
Exact Mass361.99
IUPAC Name2-bromo-5-chloro-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline
SMILESClc1ccc(Br)c(NCc2n[nH]nc2-c2ccccc2)c1
InChIInChI=1S/C15H12BrClN4/c16-12-7-6-11(17)8-13(12)18-9-14-15(20-21-19-14)10-4-2-1-3-5-10/h1-8,18H,9H2,(H,19,20,21)
InChIKeyFTCKWOPPXMSRJX-UHFFFAOYSA-N
XLogP4.50
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.65
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-5-chloro-N-[(5-phenylthiophen-2-yl)methyl]aniline
CID 81269253
2-[(2-bromo-5-chloroanilino)methyl]pyridine-3-carboxylic acid
CID 114198763
N-[(5-phenyl-2H-triazol-4-yl)methyl]thiophen-3-amine
CID 66351237
2-bromo-5-chloro-N-[(2,3-dichlorophenyl)methyl]aniline
CID 81263519
3-methylsulfanyl-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline
CID 63644013
2-bromo-5-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)aniline
CID 81270312
N-[2-[(2-bromo-5-chloroanilino)methyl]phenyl]acetamide
CID 81264520
2-bromo-5-chloro-N-(1H-indol-6-ylmethyl)aniline
CID 102911508
5-[(2-bromo-5-chloroanilino)methyl]thiophene-2-carboxylic acid
CID 103259577
N-[(5-phenyl-2H-triazol-4-yl)methyl]-1-thiophen-3-ylmethanamine
CID 63643321
2-bromo-5-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]aniline
CID 81268819
2-bromo-5-chloro-N-[(1-methylpyrrol-3-yl)methyl]aniline
CID 81271039

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline?
The IUPAC name of 2-bromo-5-chloro-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline (CID 81269114) is 2-bromo-5-chloro-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-bromo-5-chloro-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline?
The canonical SMILES for 2-bromo-5-chloro-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline is Clc1ccc(Br)c(NCc2n[nH]nc2-c2ccccc2)c1.
What is the InChIKey of 2-bromo-5-chloro-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline?
The InChIKey is FTCKWOPPXMSRJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrClN4/c16-12-7-6-11(17)8-13(12)18-9-14-15(20-21-19-14)10-4-2-1-3-5-10/h1-8,18H,9H2,(H,19,20,21).
What are the key properties of 2-bromo-5-chloro-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline?
2-bromo-5-chloro-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline has a molecular weight of 363.65 g/mol, XLogP of 4.50, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-chloro-N-[(5-phenyl-2H-triazol-4-yl)methyl]aniline is sourced from PubChem (CID 81269114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).