2-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-propylamino]acetic acid

C15H16ClFN4O3 — CID 119205061

IUPAC2-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1nnn(-c2ccc(F)c(Cl)c2)c1C
InChIInChI=1S/C15H16ClFN4O3/c1-3-6-20(8-13(22)23)15(24)14-9(2)21(19-18-14)10-4-5-12(17)11(16)7-10/h4-5,7H,3,6,8H2,1-2H3,(H,22,23)
InChIKeyOHWKHTAVXXHNEH-UHFFFAOYSA-N
MW354.77 g/mol
LogP2.31
Rot. Bonds6

About 2-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-propylamino]acetic acid

2-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-propylamino]acetic acid (PubChem CID 119205061) has the molecular formula C15H16ClFN4O3 and a molecular weight of 354.77 g/mol. Its IUPAC name is 2-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-propylamino]acetic acid
PubChem CID119205061
Molecular FormulaC15H16ClFN4O3
Molecular Weight354.77 g/mol
Exact Mass354.09
IUPAC Name2-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1nnn(-c2ccc(F)c(Cl)c2)c1C
InChIInChI=1S/C15H16ClFN4O3/c1-3-6-20(8-13(22)23)15(24)14-9(2)21(19-18-14)10-4-5-12(17)11(16)7-10/h4-5,7H,3,6,8H2,1-2H3,(H,22,23)
InChIKeyOHWKHTAVXXHNEH-UHFFFAOYSA-N
XLogP2.31
TPSA88.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.77
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-[4-(difluoromethoxy)phenyl]-5-methyltriazole-4-carbonyl]-propylamino]acetic acid
CID 119205070
2-[(3-chloro-4-fluorobenzoyl)-propylamino]acetic acid
CID 82875631
N-(3-amino-2,2-dimethylpropyl)-1-(3-chloro-4-fluorophenyl)-N,5-dimethyltriazole-4-carboxamide
CID 119656440
2-[(4-chloro-3-fluorobenzoyl)-propylamino]acetic acid
CID 106703257
N-(3-amino-2-methylpropyl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide;hydrochloride
CID 119996110
N-(1-amino-2-methylpropan-2-yl)-1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carboxamide
CID 119524638
[1-(3-chloro-4-fluorophenyl)-5-methyltriazol-4-yl]-[2-[2-(dimethylamino)ethyl]morpholin-4-yl]methanone
CID 167967248
1-(3-chloro-4-methylphenyl)-5-methyltriazole-4-carboxamide
CID 82198923
1-(3-chloro-4-methylphenyl)-N-[2-(diethylamino)ethyl]-5-methyltriazole-4-carboxamide
CID 46858143
1-(3-chloro-4-fluorophenyl)-N-(3-chlorophenyl)-5-methyltriazole-4-carboxamide
CID 58191737
2-[(3-chloro-4-fluorobenzoyl)-ethylamino]acetic acid
CID 82875630
1-(3-chloro-4-fluorophenyl)-5-methyl-N-(1,3,4-thiadiazol-2-yl)triazole-4-carboxamide
CID 71878033

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-propylamino]acetic acid?
The IUPAC name of 2-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-propylamino]acetic acid (CID 119205061) is 2-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)c1nnn(-c2ccc(F)c(Cl)c2)c1C.
What is the InChIKey of 2-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-propylamino]acetic acid?
The InChIKey is OHWKHTAVXXHNEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClFN4O3/c1-3-6-20(8-13(22)23)15(24)14-9(2)21(19-18-14)10-4-5-12(17)11(16)7-10/h4-5,7H,3,6,8H2,1-2H3,(H,22,23).
What are the key properties of 2-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-propylamino]acetic acid?
2-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-propylamino]acetic acid has a molecular weight of 354.77 g/mol, XLogP of 2.31, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chloro-4-fluorophenyl)-5-methyltriazole-4-carbonyl]-propylamino]acetic acid is sourced from PubChem (CID 119205061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).