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

C16H15BrN4 — CID 60935760

IUPACN-[(3-bromophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1nc(-c2cccc(NCc3cccc(Br)c3)c2)n[nH]1
InChIInChI=1S/C16H15BrN4/c1-11-19-16(21-20-11)13-5-3-7-15(9-13)18-10-12-4-2-6-14(17)8-12/h2-9,18H,10H2,1H3,(H,19,20,21)
InChIKeyFXORFOFYMCQENI-UHFFFAOYSA-N
MW343.23 g/mol
LogP4.15
Rot. Bonds4

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

N-[(3-bromophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (PubChem CID 60935760) has the molecular formula C16H15BrN4 and a molecular weight of 343.23 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
PubChem CID60935760
Molecular FormulaC16H15BrN4
Molecular Weight343.23 g/mol
Exact Mass342.05
IUPAC NameN-[(3-bromophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
SMILESCc1nc(-c2cccc(NCc3cccc(Br)c3)c2)n[nH]1
InChIInChI=1S/C16H15BrN4/c1-11-19-16(21-20-11)13-5-3-7-15(9-13)18-10-12-4-2-6-14(17)8-12/h2-9,18H,10H2,1H3,(H,19,20,21)
InChIKeyFXORFOFYMCQENI-UHFFFAOYSA-N
XLogP4.15
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-bromothiophen-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 115380193
N-[(2-methylphenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60935634
3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-(1H-pyrrol-2-ylmethyl)aniline
CID 55060219
N-[(2-chlorophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60935874
N-[(5-methylthiophen-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60936009
N-(furan-2-ylmethyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 54865266
N-[(4-ethoxy-3-methoxyphenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 78893817
N-(3-methoxy-3-methylbutyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 106675384
N-[(1-ethylpyrrol-2-yl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 66412154
N-heptyl-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 60935756
N-(2-methylbutyl)-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline
CID 54865337
3-(5-methyl-1H-1,2,4-triazol-3-yl)-N-[[3-methyl-4-(1,2,4-triazol-1-yl)phenyl]methyl]aniline
CID 75386376

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The IUPAC name of N-[(3-bromophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline (CID 60935760) is N-[(3-bromophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The canonical SMILES for N-[(3-bromophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is Cc1nc(-c2cccc(NCc3cccc(Br)c3)c2)n[nH]1.
What is the InChIKey of N-[(3-bromophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
The InChIKey is FXORFOFYMCQENI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4/c1-11-19-16(21-20-11)13-5-3-7-15(9-13)18-10-12-4-2-6-14(17)8-12/h2-9,18H,10H2,1H3,(H,19,20,21).
What are the key properties of N-[(3-bromophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline?
N-[(3-bromophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline has a molecular weight of 343.23 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-3-(5-methyl-1H-1,2,4-triazol-3-yl)aniline is sourced from PubChem (CID 60935760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).