2-(4-bromophenyl)-7-ethyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine

C20H16BrN3S — CID 135521169

IUPAC2-(4-bromophenyl)-7-ethyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCCc1ccc2c(c1)C(c1cccs1)=NNC(c1ccc(Br)cc1)=N2
InChIInChI=1S/C20H16BrN3S/c1-2-13-5-10-17-16(12-13)19(18-4-3-11-25-18)23-24-20(22-17)14-6-8-15(21)9-7-14/h3-12H,2H2,1H3,(H,22,24)
InChIKeyNFATXJLTHDFMGC-UHFFFAOYSA-N
MW410.34 g/mol
LogP5.51
Rot. Bonds3

About 2-(4-bromophenyl)-7-ethyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine

2-(4-bromophenyl)-7-ethyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine (PubChem CID 135521169) has the molecular formula C20H16BrN3S and a molecular weight of 410.34 g/mol. Its IUPAC name is 2-(4-bromophenyl)-7-ethyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine.

Molecular Properties

Compound Name2-(4-bromophenyl)-7-ethyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
PubChem CID135521169
Molecular FormulaC20H16BrN3S
Molecular Weight410.34 g/mol
Exact Mass409.02
IUPAC Name2-(4-bromophenyl)-7-ethyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine
SMILESCCc1ccc2c(c1)C(c1cccs1)=NNC(c1ccc(Br)cc1)=N2
InChIInChI=1S/C20H16BrN3S/c1-2-13-5-10-17-16(12-13)19(18-4-3-11-25-18)23-24-20(22-17)14-6-8-15(21)9-7-14/h3-12H,2H2,1H3,(H,22,24)
InChIKeyNFATXJLTHDFMGC-UHFFFAOYSA-N
XLogP5.51
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.34
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-7-ethyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The IUPAC name of 2-(4-bromophenyl)-7-ethyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine (CID 135521169) is 2-(4-bromophenyl)-7-ethyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine.
What is the SMILES notation for 2-(4-bromophenyl)-7-ethyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The canonical SMILES for 2-(4-bromophenyl)-7-ethyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine is CCc1ccc2c(c1)C(c1cccs1)=NNC(c1ccc(Br)cc1)=N2.
What is the InChIKey of 2-(4-bromophenyl)-7-ethyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine?
The InChIKey is NFATXJLTHDFMGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrN3S/c1-2-13-5-10-17-16(12-13)19(18-4-3-11-25-18)23-24-20(22-17)14-6-8-15(21)9-7-14/h3-12H,2H2,1H3,(H,22,24).
What are the key properties of 2-(4-bromophenyl)-7-ethyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine?
2-(4-bromophenyl)-7-ethyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine has a molecular weight of 410.34 g/mol, XLogP of 5.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-7-ethyl-5-thiophen-2-yl-3H-1,3,4-benzotriazepine is sourced from PubChem (CID 135521169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).