2-(3-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetic acid

C13H15ClN4O3 — CID 66268217

IUPAC2-(3-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetic acid
SMILESO=C(O)C(Nc1cccc(Cl)c1)c1cn(CCCO)nn1
InChIInChI=1S/C13H15ClN4O3/c14-9-3-1-4-10(7-9)15-12(13(20)21)11-8-18(17-16-11)5-2-6-19/h1,3-4,7-8,12,15,19H,2,5-6H2,(H,20,21)
InChIKeyOGSKJONEDHZLJA-UHFFFAOYSA-N
MW310.74 g/mol
LogP1.55
Rot. Bonds7

About 2-(3-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetic acid

2-(3-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetic acid (PubChem CID 66268217) has the molecular formula C13H15ClN4O3 and a molecular weight of 310.74 g/mol. Its IUPAC name is 2-(3-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-(3-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetic acid
PubChem CID66268217
Molecular FormulaC13H15ClN4O3
Molecular Weight310.74 g/mol
Exact Mass310.08
IUPAC Name2-(3-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetic acid
SMILESO=C(O)C(Nc1cccc(Cl)c1)c1cn(CCCO)nn1
InChIInChI=1S/C13H15ClN4O3/c14-9-3-1-4-10(7-9)15-12(13(20)21)11-8-18(17-16-11)5-2-6-19/h1,3-4,7-8,12,15,19H,2,5-6H2,(H,20,21)
InChIKeyOGSKJONEDHZLJA-UHFFFAOYSA-N
XLogP1.55
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.74
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetic acid?
The IUPAC name of 2-(3-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetic acid (CID 66268217) is 2-(3-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetic acid.
What is the SMILES notation for 2-(3-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetic acid?
The canonical SMILES for 2-(3-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetic acid is O=C(O)C(Nc1cccc(Cl)c1)c1cn(CCCO)nn1.
What is the InChIKey of 2-(3-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetic acid?
The InChIKey is OGSKJONEDHZLJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClN4O3/c14-9-3-1-4-10(7-9)15-12(13(20)21)11-8-18(17-16-11)5-2-6-19/h1,3-4,7-8,12,15,19H,2,5-6H2,(H,20,21).
What are the key properties of 2-(3-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetic acid?
2-(3-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetic acid has a molecular weight of 310.74 g/mol, XLogP of 1.55, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetic acid is sourced from PubChem (CID 66268217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).