2-[[5-[1-[3-(4-chlorophenyl)propyl]triazol-4-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid

C19H18ClN5O4 — CID 138319689

IUPAC2-[[5-[1-[3-(4-chlorophenyl)propyl]triazol-4-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc(-c2cn(CCCc3ccc(Cl)cc3)nn2)cc1O
InChIInChI=1S/C19H18ClN5O4/c20-14-5-3-12(4-6-14)2-1-7-25-11-15(23-24-25)13-8-16(26)18(21-9-13)19(29)22-10-17(27)28/h3-6,8-9,11,26H,1-2,7,10H2,(H,22,29)(H,27,28)
InChIKeyRODNKCMKPZCZKG-UHFFFAOYSA-N
MW415.84 g/mol
LogP2.15
Rot. Bonds8

About 2-[[5-[1-[3-(4-chlorophenyl)propyl]triazol-4-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid

2-[[5-[1-[3-(4-chlorophenyl)propyl]triazol-4-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid (PubChem CID 138319689) has the molecular formula C19H18ClN5O4 and a molecular weight of 415.84 g/mol. Its IUPAC name is 2-[[5-[1-[3-(4-chlorophenyl)propyl]triazol-4-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[5-[1-[3-(4-chlorophenyl)propyl]triazol-4-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
PubChem CID138319689
Molecular FormulaC19H18ClN5O4
Molecular Weight415.84 g/mol
Exact Mass415.10
IUPAC Name2-[[5-[1-[3-(4-chlorophenyl)propyl]triazol-4-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid
SMILESO=C(O)CNC(=O)c1ncc(-c2cn(CCCc3ccc(Cl)cc3)nn2)cc1O
InChIInChI=1S/C19H18ClN5O4/c20-14-5-3-12(4-6-14)2-1-7-25-11-15(23-24-25)13-8-16(26)18(21-9-13)19(29)22-10-17(27)28/h3-6,8-9,11,26H,1-2,7,10H2,(H,22,29)(H,27,28)
InChIKeyRODNKCMKPZCZKG-UHFFFAOYSA-N
XLogP2.15
TPSA130.23 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.84
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-[3-(4-chlorophenyl)propyl]triazol-4-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The IUPAC name of 2-[[5-[1-[3-(4-chlorophenyl)propyl]triazol-4-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid (CID 138319689) is 2-[[5-[1-[3-(4-chlorophenyl)propyl]triazol-4-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[[5-[1-[3-(4-chlorophenyl)propyl]triazol-4-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[[5-[1-[3-(4-chlorophenyl)propyl]triazol-4-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid is O=C(O)CNC(=O)c1ncc(-c2cn(CCCc3ccc(Cl)cc3)nn2)cc1O.
What is the InChIKey of 2-[[5-[1-[3-(4-chlorophenyl)propyl]triazol-4-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
The InChIKey is RODNKCMKPZCZKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5O4/c20-14-5-3-12(4-6-14)2-1-7-25-11-15(23-24-25)13-8-16(26)18(21-9-13)19(29)22-10-17(27)28/h3-6,8-9,11,26H,1-2,7,10H2,(H,22,29)(H,27,28).
What are the key properties of 2-[[5-[1-[3-(4-chlorophenyl)propyl]triazol-4-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid?
2-[[5-[1-[3-(4-chlorophenyl)propyl]triazol-4-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid has a molecular weight of 415.84 g/mol, XLogP of 2.15, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-[3-(4-chlorophenyl)propyl]triazol-4-yl]-3-hydroxypyridine-2-carbonyl]amino]acetic acid is sourced from PubChem (CID 138319689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).