1-[(5-bromo-2-pyridinyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid

C12H13BrN4O2 — CID 113455779

IUPAC1-[(5-bromo-2-pyridinyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1Cc1ccc(Br)cn1
InChIInChI=1S/C12H13BrN4O2/c1-7(2)11-10(12(18)19)15-16-17(11)6-9-4-3-8(13)5-14-9/h3-5,7H,6H2,1-2H3,(H,18,19)
InChIKeyCICQKKDXFKAJIH-UHFFFAOYSA-N
MW325.17 g/mol
LogP2.31
Rot. Bonds4

About 1-[(5-bromo-2-pyridinyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid

1-[(5-bromo-2-pyridinyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid (PubChem CID 113455779) has the molecular formula C12H13BrN4O2 and a molecular weight of 325.17 g/mol. Its IUPAC name is 1-[(5-bromo-2-pyridinyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2-pyridinyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
PubChem CID113455779
Molecular FormulaC12H13BrN4O2
Molecular Weight325.17 g/mol
Exact Mass324.02
IUPAC Name1-[(5-bromo-2-pyridinyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
SMILESCC(C)c1c(C(=O)O)nnn1Cc1ccc(Br)cn1
InChIInChI=1S/C12H13BrN4O2/c1-7(2)11-10(12(18)19)15-16-17(11)6-9-4-3-8(13)5-14-9/h3-5,7H,6H2,1-2H3,(H,18,19)
InChIKeyCICQKKDXFKAJIH-UHFFFAOYSA-N
XLogP2.31
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(4-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 55030141
1-[(4-methylsulfanylphenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 62059162
1-[(4-bromophenyl)methyl]-5-(difluoromethyl)triazole-4-carboxylic acid
CID 102644552
1-[(3,4-difluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 82929585
ethyl 1-[(4-bromophenyl)methyl]-5-propan-2-yltriazole-4-carboxylate
CID 103105270
1-[(2,5-dichlorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 65321554
1-[(2-methyltetrazol-5-yl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 107052611
1-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]-5-ethyltriazole-4-carboxylic acid
CID 62060120
ethyl 5-propan-2-yl-1-(pyridin-2-ylmethyl)triazole-4-carboxylate
CID 103105342
1-[(2-chloro-3-fluorophenyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid
CID 115984150
1-(2-methylbutyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 62103502
1-(4-hydroxybutyl)-5-propan-2-yltriazole-4-carboxylic acid
CID 62059493

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid (CID 113455779) is 1-[(5-bromo-2-pyridinyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2-pyridinyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2-pyridinyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid is CC(C)c1c(C(=O)O)nnn1Cc1ccc(Br)cn1.
What is the InChIKey of 1-[(5-bromo-2-pyridinyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
The InChIKey is CICQKKDXFKAJIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN4O2/c1-7(2)11-10(12(18)19)15-16-17(11)6-9-4-3-8(13)5-14-9/h3-5,7H,6H2,1-2H3,(H,18,19).
What are the key properties of 1-[(5-bromo-2-pyridinyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid?
1-[(5-bromo-2-pyridinyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid has a molecular weight of 325.17 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-pyridinyl)methyl]-5-propan-2-yltriazole-4-carboxylic acid is sourced from PubChem (CID 113455779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).