1-[(4-bromophenyl)methyl]-5-[3-[(4-bromophenyl)methyl]-5-(3-methylphenyl)triazol-4-yl]-4-(3-methylphenyl)triazole

C32H26Br2N6 — CID 135059141

IUPAC1-[(4-bromophenyl)methyl]-5-[3-[(4-bromophenyl)methyl]-5-(3-methylphenyl)triazol-4-yl]-4-(3-methylphenyl)triazole
SMILESCc1cccc(-c2nnn(Cc3ccc(Br)cc3)c2-c2c(-c3cccc(C)c3)nnn2Cc2ccc(Br)cc2)c1
InChIInChI=1S/C32H26Br2N6/c1-21-5-3-7-25(17-21)29-31(39(37-35-29)19-23-9-13-27(33)14-10-23)32-30(26-8-4-6-22(2)18-26)36-38-40(32)20-24-11-15-28(34)16-12-24/h3-18H,19-20H2,1-2H3
InChIKeyCTTZYCAJDXQKNJ-UHFFFAOYSA-N
MW654.41 g/mol
LogP8.11
Rot. Bonds7

About 1-[(4-bromophenyl)methyl]-5-[3-[(4-bromophenyl)methyl]-5-(3-methylphenyl)triazol-4-yl]-4-(3-methylphenyl)triazole

1-[(4-bromophenyl)methyl]-5-[3-[(4-bromophenyl)methyl]-5-(3-methylphenyl)triazol-4-yl]-4-(3-methylphenyl)triazole (PubChem CID 135059141) has the molecular formula C32H26Br2N6 and a molecular weight of 654.41 g/mol. Its IUPAC name is 1-[(4-bromophenyl)methyl]-5-[3-[(4-bromophenyl)methyl]-5-(3-methylphenyl)triazol-4-yl]-4-(3-methylphenyl)triazole.

Molecular Properties

Compound Name1-[(4-bromophenyl)methyl]-5-[3-[(4-bromophenyl)methyl]-5-(3-methylphenyl)triazol-4-yl]-4-(3-methylphenyl)triazole
PubChem CID135059141
Molecular FormulaC32H26Br2N6
Molecular Weight654.41 g/mol
Exact Mass652.06
IUPAC Name1-[(4-bromophenyl)methyl]-5-[3-[(4-bromophenyl)methyl]-5-(3-methylphenyl)triazol-4-yl]-4-(3-methylphenyl)triazole
SMILESCc1cccc(-c2nnn(Cc3ccc(Br)cc3)c2-c2c(-c3cccc(C)c3)nnn2Cc2ccc(Br)cc2)c1
InChIInChI=1S/C32H26Br2N6/c1-21-5-3-7-25(17-21)29-31(39(37-35-29)19-23-9-13-27(33)14-10-23)32-30(26-8-4-6-22(2)18-26)36-38-40(32)20-24-11-15-28(34)16-12-24/h3-18H,19-20H2,1-2H3
InChIKeyCTTZYCAJDXQKNJ-UHFFFAOYSA-N
XLogP8.11
TPSA61.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.41
LogP ≤ 58.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[5-(3-methylphenyl)-1-[(4-methylphenyl)methyl]triazol-4-yl]methanamine
CID 82203279
1-[(4-fluorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carbaldehyde
CID 82203525
[1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazol-4-yl]methanol
CID 94943378
3,5-bis(4-bromophenyl)-4-chloro-1-[(3-methylphenyl)methyl]pyrazole
CID 17025409
1-benzyl-5-(2-methylphenyl)-4-phenyltriazole
CID 101446629
1-[(3-chlorophenyl)methyl]-5-(3-methylphenyl)triazole-4-carboxylic acid
CID 56769199
[1-[(4-methylphenyl)methyl]-5-phenyltriazol-4-yl]methanol
CID 82203213
3,5-bis(4-bromophenyl)-4-chloro-1-[(4-methylphenyl)methyl]pyrazole
CID 17025335
[1-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane
CID 139052133
[3-[(4-bromophenyl)methyl]-5-phenyltriazol-4-yl]-(5-bromo-2-pyridinyl)-tetrafluoro-λ6-sulfane
CID 139052132
5-[1-[(4-bromophenyl)methyl]tetrazol-5-yl]-2-methylaniline
CID 61377583
7-[1-benzyl-5-[3-benzyl-5-(4-methyl-2-oxochromen-7-yl)triazol-4-yl]triazol-4-yl]-4-methylchromen-2-one
CID 91133292

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromophenyl)methyl]-5-[3-[(4-bromophenyl)methyl]-5-(3-methylphenyl)triazol-4-yl]-4-(3-methylphenyl)triazole?
The IUPAC name of 1-[(4-bromophenyl)methyl]-5-[3-[(4-bromophenyl)methyl]-5-(3-methylphenyl)triazol-4-yl]-4-(3-methylphenyl)triazole (CID 135059141) is 1-[(4-bromophenyl)methyl]-5-[3-[(4-bromophenyl)methyl]-5-(3-methylphenyl)triazol-4-yl]-4-(3-methylphenyl)triazole.
What is the SMILES notation for 1-[(4-bromophenyl)methyl]-5-[3-[(4-bromophenyl)methyl]-5-(3-methylphenyl)triazol-4-yl]-4-(3-methylphenyl)triazole?
The canonical SMILES for 1-[(4-bromophenyl)methyl]-5-[3-[(4-bromophenyl)methyl]-5-(3-methylphenyl)triazol-4-yl]-4-(3-methylphenyl)triazole is Cc1cccc(-c2nnn(Cc3ccc(Br)cc3)c2-c2c(-c3cccc(C)c3)nnn2Cc2ccc(Br)cc2)c1.
What is the InChIKey of 1-[(4-bromophenyl)methyl]-5-[3-[(4-bromophenyl)methyl]-5-(3-methylphenyl)triazol-4-yl]-4-(3-methylphenyl)triazole?
The InChIKey is CTTZYCAJDXQKNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26Br2N6/c1-21-5-3-7-25(17-21)29-31(39(37-35-29)19-23-9-13-27(33)14-10-23)32-30(26-8-4-6-22(2)18-26)36-38-40(32)20-24-11-15-28(34)16-12-24/h3-18H,19-20H2,1-2H3.
What are the key properties of 1-[(4-bromophenyl)methyl]-5-[3-[(4-bromophenyl)methyl]-5-(3-methylphenyl)triazol-4-yl]-4-(3-methylphenyl)triazole?
1-[(4-bromophenyl)methyl]-5-[3-[(4-bromophenyl)methyl]-5-(3-methylphenyl)triazol-4-yl]-4-(3-methylphenyl)triazole has a molecular weight of 654.41 g/mol, XLogP of 8.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromophenyl)methyl]-5-[3-[(4-bromophenyl)methyl]-5-(3-methylphenyl)triazol-4-yl]-4-(3-methylphenyl)triazole is sourced from PubChem (CID 135059141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).