2-[3-[[1-[(3,5-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phenyl]propanoic acid

C20H18Cl2N4O3 — CID 135204877

IUPAC2-[3-[[1-[(3,5-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phenyl]propanoic acid
SMILESCc1c(C(=O)Nc2cccc(C(C)C(=O)O)c2)nnn1Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H18Cl2N4O3/c1-11(20(28)29)14-4-3-5-17(8-14)23-19(27)18-12(2)26(25-24-18)10-13-6-15(21)9-16(22)7-13/h3-9,11H,10H2,1-2H3,(H,23,27)(H,28,29)
InChIKeyFPELYRZZXHYEMX-UHFFFAOYSA-N
MW433.30 g/mol
LogP4.38
Rot. Bonds6

About 2-[3-[[1-[(3,5-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phenyl]propanoic acid

2-[3-[[1-[(3,5-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phenyl]propanoic acid (PubChem CID 135204877) has the molecular formula C20H18Cl2N4O3 and a molecular weight of 433.30 g/mol. Its IUPAC name is 2-[3-[[1-[(3,5-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[3-[[1-[(3,5-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phenyl]propanoic acid
PubChem CID135204877
Molecular FormulaC20H18Cl2N4O3
Molecular Weight433.30 g/mol
Exact Mass432.08
IUPAC Name2-[3-[[1-[(3,5-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phenyl]propanoic acid
SMILESCc1c(C(=O)Nc2cccc(C(C)C(=O)O)c2)nnn1Cc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C20H18Cl2N4O3/c1-11(20(28)29)14-4-3-5-17(8-14)23-19(27)18-12(2)26(25-24-18)10-13-6-15(21)9-16(22)7-13/h3-9,11H,10H2,1-2H3,(H,23,27)(H,28,29)
InChIKeyFPELYRZZXHYEMX-UHFFFAOYSA-N
XLogP4.38
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3,5-dichlorophenyl)methyl]-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603167
1-benzyl-N-[3-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603124
2-[3-[(4-chloro-1,5-dimethylpyrazole-3-carbonyl)amino]phenyl]propanoic acid
CID 122109426
4-[(1-benzyl-5-methyltriazole-4-carbonyl)amino]phthalic acid
CID 67381998
1-[(3,4-dichlorophenyl)methyl]-N-[3-(2-hydroxypropan-2-yl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603359
5-methyl-N-(3-morpholin-4-ylphenyl)-1-(pyridin-4-ylmethyl)triazole-4-carboxamide
CID 136541846
4-[[1-[(3,4-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phthalic acid
CID 67381807
5-methyl-1-phenyl-N-(3-propan-2-ylphenyl)triazole-4-carboxamide
CID 24825148
1-[(2-hydroxyphenyl)methyl]-5-methyl-N-phenyltriazole-4-carboxamide
CID 25147853
1-[(3,4-dichlorophenyl)methyl]-N-[4-(hydroxymethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 42603008
1-(4-chloro-3-methylphenyl)-N-[3-(1-hydroxyethyl)phenyl]-5-methyltriazole-4-carboxamide
CID 43845137
1-benzyl-5-methyl-N-(4-phenylmethoxyphenyl)triazole-4-carboxamide
CID 42602961

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[1-[(3,5-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phenyl]propanoic acid?
The IUPAC name of 2-[3-[[1-[(3,5-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phenyl]propanoic acid (CID 135204877) is 2-[3-[[1-[(3,5-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phenyl]propanoic acid.
What is the SMILES notation for 2-[3-[[1-[(3,5-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phenyl]propanoic acid?
The canonical SMILES for 2-[3-[[1-[(3,5-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phenyl]propanoic acid is Cc1c(C(=O)Nc2cccc(C(C)C(=O)O)c2)nnn1Cc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[3-[[1-[(3,5-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phenyl]propanoic acid?
The InChIKey is FPELYRZZXHYEMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18Cl2N4O3/c1-11(20(28)29)14-4-3-5-17(8-14)23-19(27)18-12(2)26(25-24-18)10-13-6-15(21)9-16(22)7-13/h3-9,11H,10H2,1-2H3,(H,23,27)(H,28,29).
What are the key properties of 2-[3-[[1-[(3,5-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phenyl]propanoic acid?
2-[3-[[1-[(3,5-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phenyl]propanoic acid has a molecular weight of 433.30 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[1-[(3,5-dichlorophenyl)methyl]-5-methyltriazole-4-carbonyl]amino]phenyl]propanoic acid is sourced from PubChem (CID 135204877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).