(3-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanamine

C16H15BrN4 — CID 105043263

IUPAC(3-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanamine
SMILESCc1c(Br)cccc1C(N)c1cnnn1-c1ccccc1
InChIInChI=1S/C16H15BrN4/c1-11-13(8-5-9-14(11)17)16(18)15-10-19-20-21(15)12-6-3-2-4-7-12/h2-10,16H,18H2,1H3
InChIKeyNSNQSIUMSURUBK-UHFFFAOYSA-N
MW343.23 g/mol
LogP3.39
Rot. Bonds3

About (3-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanamine

(3-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanamine (PubChem CID 105043263) has the molecular formula C16H15BrN4 and a molecular weight of 343.23 g/mol. Its IUPAC name is (3-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanamine.

Molecular Properties

Compound Name(3-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanamine
PubChem CID105043263
Molecular FormulaC16H15BrN4
Molecular Weight343.23 g/mol
Exact Mass342.05
IUPAC Name(3-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanamine
SMILESCc1c(Br)cccc1C(N)c1cnnn1-c1ccccc1
InChIInChI=1S/C16H15BrN4/c1-11-13(8-5-9-14(11)17)16(18)15-10-19-20-21(15)12-6-3-2-4-7-12/h2-10,16H,18H2,1H3
InChIKeyNSNQSIUMSURUBK-UHFFFAOYSA-N
XLogP3.39
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.23
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2-iodophenyl)-(3-phenyltriazol-4-yl)methanamine
CID 105043267
(4-bromophenyl)-(3-phenyltriazol-4-yl)methanamine
CID 114686892
(5-methylpyrimidin-2-yl)-(3-phenyltriazol-4-yl)methanamine
CID 114688939
(5-bromo-2-fluorophenyl)-(3-phenyltriazol-4-yl)methanamine
CID 114894453
(5-methylpyrazin-2-yl)-(3-phenyltriazol-4-yl)methanamine
CID 105184416
(2,5-dichlorothiophen-3-yl)-(3-phenyltriazol-4-yl)methanamine
CID 107969139
(3-methoxy-4-pyridinyl)-(3-phenyltriazol-4-yl)methanamine
CID 105066080
(5-ethylfuran-2-yl)-(3-phenyltriazol-4-yl)methanamine
CID 105043201
2-methoxy-1-(3-phenyltriazol-4-yl)propan-1-amine
CID 114688531
(5-fluoro-2-pyridinyl)-(3-phenyltriazol-4-yl)methanamine
CID 114688571
(3-chloro-2-pyridinyl)-(3-phenyltriazol-4-yl)methanamine
CID 103443749
cyclopropyl-(3-phenyltriazol-4-yl)methanamine
CID 114687020

Frequently Asked Questions

What is the IUPAC name of (3-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanamine?
The IUPAC name of (3-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanamine (CID 105043263) is (3-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanamine.
What is the SMILES notation for (3-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanamine?
The canonical SMILES for (3-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanamine is Cc1c(Br)cccc1C(N)c1cnnn1-c1ccccc1.
What is the InChIKey of (3-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanamine?
The InChIKey is NSNQSIUMSURUBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4/c1-11-13(8-5-9-14(11)17)16(18)15-10-19-20-21(15)12-6-3-2-4-7-12/h2-10,16H,18H2,1H3.
What are the key properties of (3-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanamine?
(3-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanamine has a molecular weight of 343.23 g/mol, XLogP of 3.39, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-bromo-2-methylphenyl)-(3-phenyltriazol-4-yl)methanamine is sourced from PubChem (CID 105043263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).