(5-bromo-3-methyltriazol-4-yl)-(2-chloro-4-methylphenyl)methanamine

C11H12BrClN4 — CID 106858990

IUPAC(5-bromo-3-methyltriazol-4-yl)-(2-chloro-4-methylphenyl)methanamine
SMILESCc1ccc(C(N)c2c(Br)nnn2C)c(Cl)c1
InChIInChI=1S/C11H12BrClN4/c1-6-3-4-7(8(13)5-6)9(14)10-11(12)15-16-17(10)2/h3-5,9H,14H2,1-2H3
InChIKeyALXQVTGYDFPCSI-UHFFFAOYSA-N
MW315.60 g/mol
LogP2.59
Rot. Bonds2

About (5-bromo-3-methyltriazol-4-yl)-(2-chloro-4-methylphenyl)methanamine

(5-bromo-3-methyltriazol-4-yl)-(2-chloro-4-methylphenyl)methanamine (PubChem CID 106858990) has the molecular formula C11H12BrClN4 and a molecular weight of 315.60 g/mol. Its IUPAC name is (5-bromo-3-methyltriazol-4-yl)-(2-chloro-4-methylphenyl)methanamine.

Molecular Properties

Compound Name(5-bromo-3-methyltriazol-4-yl)-(2-chloro-4-methylphenyl)methanamine
PubChem CID106858990
Molecular FormulaC11H12BrClN4
Molecular Weight315.60 g/mol
Exact Mass313.99
IUPAC Name(5-bromo-3-methyltriazol-4-yl)-(2-chloro-4-methylphenyl)methanamine
SMILESCc1ccc(C(N)c2c(Br)nnn2C)c(Cl)c1
InChIInChI=1S/C11H12BrClN4/c1-6-3-4-7(8(13)5-6)9(14)10-11(12)15-16-17(10)2/h3-5,9H,14H2,1-2H3
InChIKeyALXQVTGYDFPCSI-UHFFFAOYSA-N
XLogP2.59
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.60
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-bromo-3-methyltriazol-4-yl)-(4-methyl-2-pyridinyl)methanamine
CID 106462380
(5-bromo-3-methyltriazol-4-yl)-(3-chlorothiophen-2-yl)methanamine
CID 106464957
[(5-bromo-3-methyltriazol-4-yl)-(2-methoxy-4-methylphenyl)methyl]hydrazine
CID 106793911
(2-chloro-4-methylphenyl)-(4-chloro-1-propan-2-ylpyrazol-5-yl)methanamine
CID 106858641
(5-bromo-3-methyltriazol-4-yl)-(2-fluoro-5-methylphenyl)methanol
CID 106465474
(2-bromo-5-methylphenyl)-(4-chloro-1-methylpyrazol-5-yl)methanamine
CID 105046840
(5-bromo-3-methyltriazol-4-yl)-(2-methylpyrazol-3-yl)methanamine
CID 106464783
(5-bromo-3-methyltriazol-4-yl)-(3,5-difluorophenyl)methanamine
CID 106462222
(5-bromo-3-methyltriazol-4-yl)-(3-chloro-4,5-dimethoxyphenyl)methanamine
CID 106462182
(5-bromo-4-methylthiophen-2-yl)-(5-bromo-3-methyltriazol-4-yl)methanamine
CID 106464575
(5-bromo-3-methyltriazol-4-yl)-(6-methyl-3-pyridinyl)methanamine
CID 106465360
(5-bromo-4-chlorothiophen-2-yl)-(2-chloro-4-methylphenyl)methanamine
CID 106861118

Frequently Asked Questions

What is the IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(2-chloro-4-methylphenyl)methanamine?
The IUPAC name of (5-bromo-3-methyltriazol-4-yl)-(2-chloro-4-methylphenyl)methanamine (CID 106858990) is (5-bromo-3-methyltriazol-4-yl)-(2-chloro-4-methylphenyl)methanamine.
What is the SMILES notation for (5-bromo-3-methyltriazol-4-yl)-(2-chloro-4-methylphenyl)methanamine?
The canonical SMILES for (5-bromo-3-methyltriazol-4-yl)-(2-chloro-4-methylphenyl)methanamine is Cc1ccc(C(N)c2c(Br)nnn2C)c(Cl)c1.
What is the InChIKey of (5-bromo-3-methyltriazol-4-yl)-(2-chloro-4-methylphenyl)methanamine?
The InChIKey is ALXQVTGYDFPCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN4/c1-6-3-4-7(8(13)5-6)9(14)10-11(12)15-16-17(10)2/h3-5,9H,14H2,1-2H3.
What are the key properties of (5-bromo-3-methyltriazol-4-yl)-(2-chloro-4-methylphenyl)methanamine?
(5-bromo-3-methyltriazol-4-yl)-(2-chloro-4-methylphenyl)methanamine has a molecular weight of 315.60 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3-methyltriazol-4-yl)-(2-chloro-4-methylphenyl)methanamine is sourced from PubChem (CID 106858990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).