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

C12H13ClN4O3 — CID 66270034

IUPAC2-(3-chloroanilino)-2-[1-(2-hydroxyethyl)triazol-4-yl]acetic acid
SMILESO=C(O)C(Nc1cccc(Cl)c1)c1cn(CCO)nn1
InChIInChI=1S/C12H13ClN4O3/c13-8-2-1-3-9(6-8)14-11(12(19)20)10-7-17(4-5-18)16-15-10/h1-3,6-7,11,14,18H,4-5H2,(H,19,20)
InChIKeyPHVFVJXYCYEXSD-UHFFFAOYSA-N
MW296.71 g/mol
LogP1.16
Rot. Bonds6

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

2-(3-chloroanilino)-2-[1-(2-hydroxyethyl)triazol-4-yl]acetic acid (PubChem CID 66270034) has the molecular formula C12H13ClN4O3 and a molecular weight of 296.71 g/mol. Its IUPAC name is 2-(3-chloroanilino)-2-[1-(2-hydroxyethyl)triazol-4-yl]acetic acid.

Molecular Properties

Compound Name2-(3-chloroanilino)-2-[1-(2-hydroxyethyl)triazol-4-yl]acetic acid
PubChem CID66270034
Molecular FormulaC12H13ClN4O3
Molecular Weight296.71 g/mol
Exact Mass296.07
IUPAC Name2-(3-chloroanilino)-2-[1-(2-hydroxyethyl)triazol-4-yl]acetic acid
SMILESO=C(O)C(Nc1cccc(Cl)c1)c1cn(CCO)nn1
InChIInChI=1S/C12H13ClN4O3/c13-8-2-1-3-9(6-8)14-11(12(19)20)10-7-17(4-5-18)16-15-10/h1-3,6-7,11,14,18H,4-5H2,(H,19,20)
InChIKeyPHVFVJXYCYEXSD-UHFFFAOYSA-N
XLogP1.16
TPSA100.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 51.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-(3-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetic acid
CID 66268217
2-(2-chloroanilino)-2-[1-(2-hydroxyethyl)triazol-4-yl]acetamide
CID 66268891
2-(4-chloroanilino)-2-[1-(3-hydroxypropyl)triazol-4-yl]acetamide
CID 66268582
2-acetamido-2-[1-(3-hydroxypropyl)triazol-4-yl]acetic acid
CID 66269341
2-(3-chloroanilino)-2-(4-methoxyphenyl)acetic acid
CID 60990738
2-[4-(1-aminopropyl)triazol-1-yl]-N-(3-chlorophenyl)acetamide
CID 106227786
2-[1-(2-hydroxyethyl)triazol-4-yl]-2-(2-methoxyanilino)acetamide
CID 66269651
2-(3-chloroanilino)-2-(3-chloro-2-fluorophenyl)acetic acid
CID 114488151
N-[1-[2-(3-chloroanilino)-2-oxoethyl]triazol-4-yl]propanamide
CID 112521123
2-(3-chloroanilino)-2-(2,6-dichlorophenyl)acetamide
CID 61006415
2-(3-chloroanilino)-2-(3,4-dichlorophenyl)acetamide
CID 61005060
2-[4-[(3-chloroanilino)methyl]pyrazol-1-yl]ethanol
CID 64830921

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloroanilino)-2-[1-(2-hydroxyethyl)triazol-4-yl]acetic acid?
The IUPAC name of 2-(3-chloroanilino)-2-[1-(2-hydroxyethyl)triazol-4-yl]acetic acid (CID 66270034) is 2-(3-chloroanilino)-2-[1-(2-hydroxyethyl)triazol-4-yl]acetic acid.
What is the SMILES notation for 2-(3-chloroanilino)-2-[1-(2-hydroxyethyl)triazol-4-yl]acetic acid?
The canonical SMILES for 2-(3-chloroanilino)-2-[1-(2-hydroxyethyl)triazol-4-yl]acetic acid is O=C(O)C(Nc1cccc(Cl)c1)c1cn(CCO)nn1.
What is the InChIKey of 2-(3-chloroanilino)-2-[1-(2-hydroxyethyl)triazol-4-yl]acetic acid?
The InChIKey is PHVFVJXYCYEXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3/c13-8-2-1-3-9(6-8)14-11(12(19)20)10-7-17(4-5-18)16-15-10/h1-3,6-7,11,14,18H,4-5H2,(H,19,20).
What are the key properties of 2-(3-chloroanilino)-2-[1-(2-hydroxyethyl)triazol-4-yl]acetic acid?
2-(3-chloroanilino)-2-[1-(2-hydroxyethyl)triazol-4-yl]acetic acid has a molecular weight of 296.71 g/mol, XLogP of 1.16, 6 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-(2-hydroxyethyl)triazol-4-yl]acetic acid is sourced from PubChem (CID 66270034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).