1-(5-bromo-3-methyltriazol-4-yl)-4-thiophen-2-ylbutan-1-one

C11H12BrN3OS — CID 106464403

IUPAC1-(5-bromo-3-methyltriazol-4-yl)-4-thiophen-2-ylbutan-1-one
SMILESCn1nnc(Br)c1C(=O)CCCc1cccs1
InChIInChI=1S/C11H12BrN3OS/c1-15-10(11(12)13-14-15)9(16)6-2-4-8-5-3-7-17-8/h3,5,7H,2,4,6H2,1H3
InChIKeyKWTAVPRNXXMMPE-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.84
Rot. Bonds5

About 1-(5-bromo-3-methyltriazol-4-yl)-4-thiophen-2-ylbutan-1-one

1-(5-bromo-3-methyltriazol-4-yl)-4-thiophen-2-ylbutan-1-one (PubChem CID 106464403) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is 1-(5-bromo-3-methyltriazol-4-yl)-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-(5-bromo-3-methyltriazol-4-yl)-4-thiophen-2-ylbutan-1-one
PubChem CID106464403
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Name1-(5-bromo-3-methyltriazol-4-yl)-4-thiophen-2-ylbutan-1-one
SMILESCn1nnc(Br)c1C(=O)CCCc1cccs1
InChIInChI=1S/C11H12BrN3OS/c1-15-10(11(12)13-14-15)9(16)6-2-4-8-5-3-7-17-8/h3,5,7H,2,4,6H2,1H3
InChIKeyKWTAVPRNXXMMPE-UHFFFAOYSA-N
XLogP2.84
TPSA47.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-bromo-3-methyltriazol-4-yl)-2-thiophen-2-ylethanone
CID 106461519
1-(4-chloro-1-propylpyrazol-5-yl)-4-thiophen-2-ylbutan-1-one
CID 105130983
1-(5-bromo-3-methyltriazol-4-yl)-3-(4-methylphenyl)propan-1-one
CID 106464337
[1-(5-bromo-3-methyltriazol-4-yl)-4-thiophen-2-ylbutyl]hydrazine
CID 106466584
1-(3,4-dichlorophenyl)-4-thiophen-2-ylbutan-1-one
CID 105076244
1-(4-bromo-3-ethyl-1-methylpyrazol-5-yl)-5-thiophen-2-ylpentan-2-one
CID 105107726
1-(1-methylimidazol-2-yl)-5-thiophen-2-ylpentan-2-one
CID 105116298
2-[5-(3-thiophen-2-ylpropyl)tetrazol-1-yl]acetic acid
CID 66042769
6-thiophen-2-ylhexanamide
CID 137320292
N-(1,3-dimethylpyrazol-4-yl)-4-thiophen-2-ylbutanamide
CID 134698261
ethyl 1-methyl-5-(3-thiophen-2-ylpropyl)-1,2,4-triazole-3-carboxylate
CID 63382371
1-(5-methoxy-3-pyridinyl)-4-thiophen-2-ylbutan-1-one
CID 105123969

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-(5-bromo-3-methyltriazol-4-yl)-4-thiophen-2-ylbutan-1-one (CID 106464403) is 1-(5-bromo-3-methyltriazol-4-yl)-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-(5-bromo-3-methyltriazol-4-yl)-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-(5-bromo-3-methyltriazol-4-yl)-4-thiophen-2-ylbutan-1-one is Cn1nnc(Br)c1C(=O)CCCc1cccs1.
What is the InChIKey of 1-(5-bromo-3-methyltriazol-4-yl)-4-thiophen-2-ylbutan-1-one?
The InChIKey is KWTAVPRNXXMMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c1-15-10(11(12)13-14-15)9(16)6-2-4-8-5-3-7-17-8/h3,5,7H,2,4,6H2,1H3.
What are the key properties of 1-(5-bromo-3-methyltriazol-4-yl)-4-thiophen-2-ylbutan-1-one?
1-(5-bromo-3-methyltriazol-4-yl)-4-thiophen-2-ylbutan-1-one has a molecular weight of 314.21 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromo-3-methyltriazol-4-yl)-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 106464403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).