3-(1-benzyltriazol-4-yl)-6-bromo-9-butylcarbazole

C25H23BrN4 — CID 139237549

IUPAC3-(1-benzyltriazol-4-yl)-6-bromo-9-butylcarbazole
SMILESCCCCn1c2ccc(Br)cc2c2cc(-c3cn(Cc4ccccc4)nn3)ccc21
InChIInChI=1S/C25H23BrN4/c1-2-3-13-30-24-11-9-19(14-21(24)22-15-20(26)10-12-25(22)30)23-17-29(28-27-23)16-18-7-5-4-6-8-18/h4-12,14-15,17H,2-3,13,16H2,1H3
InChIKeyRCZMSERPHRZWKY-UHFFFAOYSA-N
MW459.39 g/mol
LogP6.66
Rot. Bonds6

About 3-(1-benzyltriazol-4-yl)-6-bromo-9-butylcarbazole

3-(1-benzyltriazol-4-yl)-6-bromo-9-butylcarbazole (PubChem CID 139237549) has the molecular formula C25H23BrN4 and a molecular weight of 459.39 g/mol. Its IUPAC name is 3-(1-benzyltriazol-4-yl)-6-bromo-9-butylcarbazole.

Molecular Properties

Compound Name3-(1-benzyltriazol-4-yl)-6-bromo-9-butylcarbazole
PubChem CID139237549
Molecular FormulaC25H23BrN4
Molecular Weight459.39 g/mol
Exact Mass458.11
IUPAC Name3-(1-benzyltriazol-4-yl)-6-bromo-9-butylcarbazole
SMILESCCCCn1c2ccc(Br)cc2c2cc(-c3cn(Cc4ccccc4)nn3)ccc21
InChIInChI=1S/C25H23BrN4/c1-2-3-13-30-24-11-9-19(14-21(24)22-15-20(26)10-12-25(22)30)23-17-29(28-27-23)16-18-7-5-4-6-8-18/h4-12,14-15,17H,2-3,13,16H2,1H3
InChIKeyRCZMSERPHRZWKY-UHFFFAOYSA-N
XLogP6.66
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.39
LogP ≤ 56.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

Mbq-167
CID 129896932
1-(Benzotriazol-1-yl)-3-(3,6-dibromocarbazol-9-yl)propan-2-ol
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5-Bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 14146974
16-Bromo-9,12,20-triazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 14783706
6-bromo-2-(3-phenylpropyl)-9H-pyrido[3,4-b]indol-2-ium bromide
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6-bromo-2-(naphthalen-1-ylmethyl)-9H-pyrido[3,4-b]indol-2-ium bromide
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CID 72734840
5-bromo-3-[3-[4-[3-(1H-indol-3-yl)propyl]piperazin-1-yl]propyl]-1H-indole
CID 72734842
2-[[1-(4-Bromophenyl)triazol-4-yl]methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 155523755
9-[[1-(Pyridin-3-ylmethyl)triazol-4-yl]methyl]carbazole
CID 155537853
1-(3-Bromophenyl)-2-[4-(carbazol-9-ylmethyl)triazol-1-yl]ethanone
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Frequently Asked Questions

What is the IUPAC name of 3-(1-benzyltriazol-4-yl)-6-bromo-9-butylcarbazole?
The IUPAC name of 3-(1-benzyltriazol-4-yl)-6-bromo-9-butylcarbazole (CID 139237549) is 3-(1-benzyltriazol-4-yl)-6-bromo-9-butylcarbazole.
What is the SMILES notation for 3-(1-benzyltriazol-4-yl)-6-bromo-9-butylcarbazole?
The canonical SMILES for 3-(1-benzyltriazol-4-yl)-6-bromo-9-butylcarbazole is CCCCn1c2ccc(Br)cc2c2cc(-c3cn(Cc4ccccc4)nn3)ccc21.
What is the InChIKey of 3-(1-benzyltriazol-4-yl)-6-bromo-9-butylcarbazole?
The InChIKey is RCZMSERPHRZWKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN4/c1-2-3-13-30-24-11-9-19(14-21(24)22-15-20(26)10-12-25(22)30)23-17-29(28-27-23)16-18-7-5-4-6-8-18/h4-12,14-15,17H,2-3,13,16H2,1H3.
What are the key properties of 3-(1-benzyltriazol-4-yl)-6-bromo-9-butylcarbazole?
3-(1-benzyltriazol-4-yl)-6-bromo-9-butylcarbazole has a molecular weight of 459.39 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzyltriazol-4-yl)-6-bromo-9-butylcarbazole is sourced from PubChem (CID 139237549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).