(5-bromo-2-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone

C12H12BrN3O2 — CID 112742131

IUPAC(5-bromo-2-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone
SMILESCCn1nncc1C(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C12H12BrN3O2/c1-3-16-10(7-14-15-16)12(17)9-6-8(13)4-5-11(9)18-2/h4-7H,3H2,1-2H3
InChIKeyBHMUSUKILRNAKO-UHFFFAOYSA-N
MW310.15 g/mol
LogP2.30
Rot. Bonds4

About (5-bromo-2-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone

(5-bromo-2-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone (PubChem CID 112742131) has the molecular formula C12H12BrN3O2 and a molecular weight of 310.15 g/mol. Its IUPAC name is (5-bromo-2-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone.

Molecular Properties

Compound Name(5-bromo-2-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone
PubChem CID112742131
Molecular FormulaC12H12BrN3O2
Molecular Weight310.15 g/mol
Exact Mass309.01
IUPAC Name(5-bromo-2-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone
SMILESCCn1nncc1C(=O)c1cc(Br)ccc1OC
InChIInChI=1S/C12H12BrN3O2/c1-3-16-10(7-14-15-16)12(17)9-6-8(13)4-5-11(9)18-2/h4-7H,3H2,1-2H3
InChIKeyBHMUSUKILRNAKO-UHFFFAOYSA-N
XLogP2.30
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.15
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-chloro-2-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone
CID 114213437
(3-ethyltriazol-4-yl)-(2-methoxy-4-methylphenyl)methanone
CID 114213089
(2-amino-3-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone
CID 114213093
1-(5-bromo-2-methoxyphenyl)-2-ethylbutan-1-one
CID 43161797
(5-bromo-2-methoxyphenyl)-(3-bromophenyl)methanone
CID 43161777
(5-bromo-2-methoxyphenyl)-(2,6-dimethoxyphenyl)methanone
CID 43339938
(2-ethylpyrazol-3-yl)-(2-methoxy-5-methylphenyl)methanone
CID 114972499
(5-bromo-2-methoxyphenyl)-(1,4-dimethylpyrazol-5-yl)methanone
CID 112742469
1-(5-bromo-2-methoxyphenyl)ethanone
CID 2757029
(5-bromo-2-methoxyphenyl)-(4-ethoxyphenyl)methanone
CID 43339931
(5-bromo-2-methoxyphenyl)-(2-chlorophenyl)methanone
CID 43339911
[4-(aminomethyl)phenyl]-(5-bromo-2-methoxyphenyl)methanone
CID 116917510

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone?
The IUPAC name of (5-bromo-2-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone (CID 112742131) is (5-bromo-2-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone.
What is the SMILES notation for (5-bromo-2-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone?
The canonical SMILES for (5-bromo-2-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone is CCn1nncc1C(=O)c1cc(Br)ccc1OC.
What is the InChIKey of (5-bromo-2-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone?
The InChIKey is BHMUSUKILRNAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O2/c1-3-16-10(7-14-15-16)12(17)9-6-8(13)4-5-11(9)18-2/h4-7H,3H2,1-2H3.
What are the key properties of (5-bromo-2-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone?
(5-bromo-2-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone has a molecular weight of 310.15 g/mol, XLogP of 2.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methoxyphenyl)-(3-ethyltriazol-4-yl)methanone is sourced from PubChem (CID 112742131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).