[1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol

C21H18BrN3O — CID 139220279

IUPAC[1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol
SMILESOC(C1=CC=CC1)(c1ccccc1)c1cn(Cc2ccc(Br)cc2)nn1
InChIInChI=1S/C21H18BrN3O/c22-19-12-10-16(11-13-19)14-25-15-20(23-24-25)21(26,18-8-4-5-9-18)17-6-2-1-3-7-17/h1-8,10-13,15,26H,9,14H2
InChIKeyGTMDIZUSRXBEGJ-UHFFFAOYSA-N
MW408.30 g/mol
LogP4.21
Rot. Bonds5

About [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol

[1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol (PubChem CID 139220279) has the molecular formula C21H18BrN3O and a molecular weight of 408.30 g/mol. Its IUPAC name is [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol.

Molecular Properties

Compound Name[1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol
PubChem CID139220279
Molecular FormulaC21H18BrN3O
Molecular Weight408.30 g/mol
Exact Mass407.06
IUPAC Name[1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol
SMILESOC(C1=CC=CC1)(c1ccccc1)c1cn(Cc2ccc(Br)cc2)nn1
InChIInChI=1S/C21H18BrN3O/c22-19-12-10-16(11-13-19)14-25-15-20(23-24-25)21(26,18-8-4-5-9-18)17-6-2-1-3-7-17/h1-8,10-13,15,26H,9,14H2
InChIKeyGTMDIZUSRXBEGJ-UHFFFAOYSA-N
XLogP4.21
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.30
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol;cyclopenta-1,3-diene;iron(2+)
CID 139220278
(1-benzyltriazol-4-yl)-cyclopenta-1,3-dien-1-yl-(9H-fluoren-9-yl)methanol
CID 139220281
1-[1-[(4-methoxyphenyl)methyl]triazol-4-yl]-1-phenylethanol
CID 139220303
2-[1-[(4-fluorophenyl)methyl]triazol-4-yl]propan-2-ol
CID 102031317
2-[1-[(3-bromo-4-fluorophenyl)methyl]triazol-4-yl]propan-2-ol
CID 113461340
tris(1-benzyltriazol-4-yl)methoxyphosphane
CID 70803193
2,7-dibromo-9-[cyclopenta-1,3-dien-1-yl(diphenyl)methyl]-9H-fluorene
CID 22358360
[1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-(9H-fluoren-9-yl)methanol;cyclopenta-1,3-diene;iron(2+)
CID 139220282
(E)-[2-(1-benzyltriazol-4-yl)propan-2-ylamino]-[2-(4-methoxyphenyl)cyclopenta-2,4-dien-1-ylidene]methanol
CID 164666498
5-[1-[(4-bromophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538776
2-[1-[(2-bromo-3-fluorophenyl)methyl]triazol-4-yl]propan-2-ol
CID 113461364
tris(1-benzyltriazol-4-yl)methyl N-phosphanylcarbamate
CID 70803232

Frequently Asked Questions

What is the IUPAC name of [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol?
The IUPAC name of [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol (CID 139220279) is [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol.
What is the SMILES notation for [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol?
The canonical SMILES for [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol is OC(C1=CC=CC1)(c1ccccc1)c1cn(Cc2ccc(Br)cc2)nn1.
What is the InChIKey of [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol?
The InChIKey is GTMDIZUSRXBEGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrN3O/c22-19-12-10-16(11-13-19)14-25-15-20(23-24-25)21(26,18-8-4-5-9-18)17-6-2-1-3-7-17/h1-8,10-13,15,26H,9,14H2.
What are the key properties of [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol?
[1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol has a molecular weight of 408.30 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-bromophenyl)methyl]triazol-4-yl]-cyclopenta-1,3-dien-1-yl-phenylmethanol is sourced from PubChem (CID 139220279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).