1-[(5-bromothiophen-2-yl)methyl]-4-(2-chloroethyl)triazole

C9H9BrClN3S — CID 62400831

IUPAC1-[(5-bromothiophen-2-yl)methyl]-4-(2-chloroethyl)triazole
SMILESClCCc1cn(Cc2ccc(Br)s2)nn1
InChIInChI=1S/C9H9BrClN3S/c10-9-2-1-8(15-9)6-14-5-7(3-4-11)12-13-14/h1-2,5H,3-4,6H2
InChIKeyGNAZXDLMGGXHDC-UHFFFAOYSA-N
MW306.62 g/mol
LogP2.93
Rot. Bonds4

About 1-[(5-bromothiophen-2-yl)methyl]-4-(2-chloroethyl)triazole

1-[(5-bromothiophen-2-yl)methyl]-4-(2-chloroethyl)triazole (PubChem CID 62400831) has the molecular formula C9H9BrClN3S and a molecular weight of 306.62 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methyl]-4-(2-chloroethyl)triazole.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methyl]-4-(2-chloroethyl)triazole
PubChem CID62400831
Molecular FormulaC9H9BrClN3S
Molecular Weight306.62 g/mol
Exact Mass304.94
IUPAC Name1-[(5-bromothiophen-2-yl)methyl]-4-(2-chloroethyl)triazole
SMILESClCCc1cn(Cc2ccc(Br)s2)nn1
InChIInChI=1S/C9H9BrClN3S/c10-9-2-1-8(15-9)6-14-5-7(3-4-11)12-13-14/h1-2,5H,3-4,6H2
InChIKeyGNAZXDLMGGXHDC-UHFFFAOYSA-N
XLogP2.93
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.62
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4-(2-chloroethyl)triazole?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methyl]-4-(2-chloroethyl)triazole (CID 62400831) is 1-[(5-bromothiophen-2-yl)methyl]-4-(2-chloroethyl)triazole.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methyl]-4-(2-chloroethyl)triazole?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methyl]-4-(2-chloroethyl)triazole is ClCCc1cn(Cc2ccc(Br)s2)nn1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methyl]-4-(2-chloroethyl)triazole?
The InChIKey is GNAZXDLMGGXHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClN3S/c10-9-2-1-8(15-9)6-14-5-7(3-4-11)12-13-14/h1-2,5H,3-4,6H2.
What are the key properties of 1-[(5-bromothiophen-2-yl)methyl]-4-(2-chloroethyl)triazole?
1-[(5-bromothiophen-2-yl)methyl]-4-(2-chloroethyl)triazole has a molecular weight of 306.62 g/mol, XLogP of 2.93, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methyl]-4-(2-chloroethyl)triazole is sourced from PubChem (CID 62400831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).