2-[3-(3,5-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-1-yl]acetic acid

C15H10Cl2N4O2 — CID 67521824

IUPAC2-[3-(3,5-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(-c2cc(Cl)cc(Cl)c2)nc1-c1ccncc1
InChIInChI=1S/C15H10Cl2N4O2/c16-11-5-10(6-12(17)7-11)14-19-15(9-1-3-18-4-2-9)21(20-14)8-13(22)23/h1-7H,8H2,(H,22,23)
InChIKeyBBNDCHANUWRRDU-UHFFFAOYSA-N
MW349.18 g/mol
LogP3.40
Rot. Bonds4

About 2-[3-(3,5-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-1-yl]acetic acid

2-[3-(3,5-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-1-yl]acetic acid (PubChem CID 67521824) has the molecular formula C15H10Cl2N4O2 and a molecular weight of 349.18 g/mol. Its IUPAC name is 2-[3-(3,5-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3,5-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-1-yl]acetic acid
PubChem CID67521824
Molecular FormulaC15H10Cl2N4O2
Molecular Weight349.18 g/mol
Exact Mass348.02
IUPAC Name2-[3-(3,5-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-1-yl]acetic acid
SMILESO=C(O)Cn1nc(-c2cc(Cl)cc(Cl)c2)nc1-c1ccncc1
InChIInChI=1S/C15H10Cl2N4O2/c16-11-5-10(6-12(17)7-11)14-19-15(9-1-3-18-4-2-9)21(20-14)8-13(22)23/h1-7H,8H2,(H,22,23)
InChIKeyBBNDCHANUWRRDU-UHFFFAOYSA-N
XLogP3.40
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.18
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,5-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-1-yl]acetic acid?
The IUPAC name of 2-[3-(3,5-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-1-yl]acetic acid (CID 67521824) is 2-[3-(3,5-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-(3,5-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-1-yl]acetic acid?
The canonical SMILES for 2-[3-(3,5-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-1-yl]acetic acid is O=C(O)Cn1nc(-c2cc(Cl)cc(Cl)c2)nc1-c1ccncc1.
What is the InChIKey of 2-[3-(3,5-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-1-yl]acetic acid?
The InChIKey is BBNDCHANUWRRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10Cl2N4O2/c16-11-5-10(6-12(17)7-11)14-19-15(9-1-3-18-4-2-9)21(20-14)8-13(22)23/h1-7H,8H2,(H,22,23).
What are the key properties of 2-[3-(3,5-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-1-yl]acetic acid?
2-[3-(3,5-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-1-yl]acetic acid has a molecular weight of 349.18 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,5-dichlorophenyl)-5-pyridin-4-yl-1,2,4-triazol-1-yl]acetic acid is sourced from PubChem (CID 67521824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).