(4-bromo-3-chlorophenyl)-(3-ethyltriazol-4-yl)methanamine

C11H12BrClN4 — CID 114213506

IUPAC(4-bromo-3-chlorophenyl)-(3-ethyltriazol-4-yl)methanamine
SMILESCCn1nncc1C(N)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C11H12BrClN4/c1-2-17-10(6-15-16-17)11(14)7-3-4-8(12)9(13)5-7/h3-6,11H,2,14H2,1H3
InChIKeyCKRULNZJDDYWKK-UHFFFAOYSA-N
MW315.60 g/mol
LogP2.76
Rot. Bonds3

About (4-bromo-3-chlorophenyl)-(3-ethyltriazol-4-yl)methanamine

(4-bromo-3-chlorophenyl)-(3-ethyltriazol-4-yl)methanamine (PubChem CID 114213506) has the molecular formula C11H12BrClN4 and a molecular weight of 315.60 g/mol. Its IUPAC name is (4-bromo-3-chlorophenyl)-(3-ethyltriazol-4-yl)methanamine.

Molecular Properties

Compound Name(4-bromo-3-chlorophenyl)-(3-ethyltriazol-4-yl)methanamine
PubChem CID114213506
Molecular FormulaC11H12BrClN4
Molecular Weight315.60 g/mol
Exact Mass313.99
IUPAC Name(4-bromo-3-chlorophenyl)-(3-ethyltriazol-4-yl)methanamine
SMILESCCn1nncc1C(N)c1ccc(Br)c(Cl)c1
InChIInChI=1S/C11H12BrClN4/c1-2-17-10(6-15-16-17)11(14)7-3-4-8(12)9(13)5-7/h3-6,11H,2,14H2,1H3
InChIKeyCKRULNZJDDYWKK-UHFFFAOYSA-N
XLogP2.76
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.60
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3,5-dibromophenyl)-(3-ethyltriazol-4-yl)methanamine
CID 114213442
(3,4-difluorophenyl)-(3-ethyltriazol-4-yl)methanamine
CID 114213148
(3-ethyltriazol-4-yl)-(furan-3-yl)methanamine
CID 130484270
(1R)-1-(4-bromo-3-chlorophenyl)propan-1-amine
CID 130699468
(3-chlorophenyl)-(3-propyltriazol-4-yl)methanamine
CID 114686950
(2-bromo-5-chlorophenyl)-(2-ethylpyrazol-3-yl)methanamine
CID 114027064
(4-bromo-3-chlorophenyl)-(5-ethylfuran-2-yl)methanamine
CID 81290852
1-(4-bromo-3-chlorophenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanamine
CID 105002755
(4-bromo-3-chlorophenyl)-(4-methoxy-1-propylpyrazol-5-yl)methanamine
CID 105048875
(4-chloro-3-fluorophenyl)-(2-ethylpyrazol-3-yl)methanamine
CID 107993240
(3-ethyltriazol-4-yl)-(2-fluoro-5-methylphenyl)methanamine
CID 114213305
(4-bromo-1-ethylpyrazol-5-yl)-(4-chloro-3-fluorophenyl)methanamine
CID 114025411

Frequently Asked Questions

What is the IUPAC name of (4-bromo-3-chlorophenyl)-(3-ethyltriazol-4-yl)methanamine?
The IUPAC name of (4-bromo-3-chlorophenyl)-(3-ethyltriazol-4-yl)methanamine (CID 114213506) is (4-bromo-3-chlorophenyl)-(3-ethyltriazol-4-yl)methanamine.
What is the SMILES notation for (4-bromo-3-chlorophenyl)-(3-ethyltriazol-4-yl)methanamine?
The canonical SMILES for (4-bromo-3-chlorophenyl)-(3-ethyltriazol-4-yl)methanamine is CCn1nncc1C(N)c1ccc(Br)c(Cl)c1.
What is the InChIKey of (4-bromo-3-chlorophenyl)-(3-ethyltriazol-4-yl)methanamine?
The InChIKey is CKRULNZJDDYWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClN4/c1-2-17-10(6-15-16-17)11(14)7-3-4-8(12)9(13)5-7/h3-6,11H,2,14H2,1H3.
What are the key properties of (4-bromo-3-chlorophenyl)-(3-ethyltriazol-4-yl)methanamine?
(4-bromo-3-chlorophenyl)-(3-ethyltriazol-4-yl)methanamine has a molecular weight of 315.60 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromo-3-chlorophenyl)-(3-ethyltriazol-4-yl)methanamine is sourced from PubChem (CID 114213506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).