2-[[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetic acid

C15H15BrN4O3 — CID 119195533

IUPAC2-[[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetic acid
SMILESCc1c(C(=O)N(CC(=O)O)C2CC2)nnn1-c1cccc(Br)c1
InChIInChI=1S/C15H15BrN4O3/c1-9-14(15(23)19(8-13(21)22)11-5-6-11)17-18-20(9)12-4-2-3-10(16)7-12/h2-4,7,11H,5-6,8H2,1H3,(H,21,22)
InChIKeyCLNREVPBIYKHQK-UHFFFAOYSA-N
MW379.21 g/mol
LogP2.03
Rot. Bonds5

About 2-[[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetic acid

2-[[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetic acid (PubChem CID 119195533) has the molecular formula C15H15BrN4O3 and a molecular weight of 379.21 g/mol. Its IUPAC name is 2-[[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetic acid
PubChem CID119195533
Molecular FormulaC15H15BrN4O3
Molecular Weight379.21 g/mol
Exact Mass378.03
IUPAC Name2-[[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetic acid
SMILESCc1c(C(=O)N(CC(=O)O)C2CC2)nnn1-c1cccc(Br)c1
InChIInChI=1S/C15H15BrN4O3/c1-9-14(15(23)19(8-13(21)22)11-5-6-11)17-18-20(9)12-4-2-3-10(16)7-12/h2-4,7,11H,5-6,8H2,1H3,(H,21,22)
InChIKeyCLNREVPBIYKHQK-UHFFFAOYSA-N
XLogP2.03
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[[1-(3-chlorophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetate
CID 86840840
[(3R)-3-aminopyrrolidin-1-yl]-[1-(3-bromophenyl)-5-methyltriazol-4-yl]methanone
CID 119410041
1-(3-bromophenyl)-N-(dicyclopropylmethyl)-5-methyltriazole-4-carboxamide
CID 87024267
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[4-(methylamino)piperidin-1-yl]methanone
CID 119560541
N-(3-anilinopropyl)-1-(3-bromophenyl)-5-methyltriazole-4-carboxamide
CID 56586626
1-(3-bromophenyl)-5-methyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]triazole-4-carboxamide
CID 55871898
1-(3-bromophenyl)-N-[2-[di(propan-2-yl)amino]ethyl]-5-methyltriazole-4-carboxamide
CID 55874451
1-(3-bromophenyl)-5-methyl-N-(2-pyrrolidin-3-ylethyl)triazole-4-carboxamide
CID 119534305
1-(3-bromophenyl)-N-tert-butyl-5-methyltriazole-4-carboxamide
CID 47299654
[1-(3-bromophenyl)-5-methyltriazol-4-yl]-[2-(methylaminomethyl)pyrrolidin-1-yl]methanone
CID 119649295
1-(3-bromophenyl)-N-[(2-ethoxyphenyl)methyl]-N,5-dimethyltriazole-4-carboxamide
CID 55957403
2-[[1-(3-chlorophenyl)-5-methylpyrazole-3-carbonyl]-cyclopropylamino]acetic acid
CID 120517696

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetic acid?
The IUPAC name of 2-[[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetic acid (CID 119195533) is 2-[[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetic acid.
What is the SMILES notation for 2-[[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetic acid?
The canonical SMILES for 2-[[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetic acid is Cc1c(C(=O)N(CC(=O)O)C2CC2)nnn1-c1cccc(Br)c1.
What is the InChIKey of 2-[[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetic acid?
The InChIKey is CLNREVPBIYKHQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O3/c1-9-14(15(23)19(8-13(21)22)11-5-6-11)17-18-20(9)12-4-2-3-10(16)7-12/h2-4,7,11H,5-6,8H2,1H3,(H,21,22).
What are the key properties of 2-[[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetic acid?
2-[[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetic acid has a molecular weight of 379.21 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-bromophenyl)-5-methyltriazole-4-carbonyl]-cyclopropylamino]acetic acid is sourced from PubChem (CID 119195533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).