3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid

C17H16ClN3O3 — CID 118170336

IUPAC3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
SMILESCn1nnc2cc(C(CC(=O)O)c3ccc(Cl)c(CO)c3)ccc21
InChIInChI=1S/C17H16ClN3O3/c1-21-16-5-3-11(7-15(16)19-20-21)13(8-17(23)24)10-2-4-14(18)12(6-10)9-22/h2-7,13,22H,8-9H2,1H3,(H,23,24)
InChIKeyZYLQDVHQXSUVQO-UHFFFAOYSA-N
MW345.79 g/mol
LogP2.72
Rot. Bonds5

About 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid

3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid (PubChem CID 118170336) has the molecular formula C17H16ClN3O3 and a molecular weight of 345.79 g/mol. Its IUPAC name is 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid.

Molecular Properties

Compound Name3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
PubChem CID118170336
Molecular FormulaC17H16ClN3O3
Molecular Weight345.79 g/mol
Exact Mass345.09
IUPAC Name3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid
SMILESCn1nnc2cc(C(CC(=O)O)c3ccc(Cl)c(CO)c3)ccc21
InChIInChI=1S/C17H16ClN3O3/c1-21-16-5-3-11(7-15(16)19-20-21)13(8-17(23)24)10-2-4-14(18)12(6-10)9-22/h2-7,13,22H,8-9H2,1H3,(H,23,24)
InChIKeyZYLQDVHQXSUVQO-UHFFFAOYSA-N
XLogP2.72
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.79
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3s)-3-{4-Chloro-3-[(N-Methylbenzenesulfonamido) Methyl]phenyl}-3-(1-Methyl-1h-1,2,3-Benzotriazol-5-Yl)propanoic Acid
CID 118170891
I(2)-[4-Chloro-3-[[methyl(methylsulfonyl)amino]methyl]phenyl]-1-methyl-1H-benzotriazole-5-propanoic acid
CID 118170474
(3s)-3-(4-Chlorophenyl)-3-(1-Methylbenzotriazol-5-Yl)propanoic Acid
CID 118987021
US10144731, Example 51
CID 118170851
(3~{R})-3-(4-chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
CID 137797043
US10144731, Example 53
CID 118170374
3-(4-Chlorophenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
CID 127053094
3-(4-Chloro-3-methylphenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
CID 155556167
(3s)-{4-Chloro-3-[(N-Methylmethanesulfonamido) Methyl]phenyl}-3-(1-Methyl-1h-1,2,3-Benzotriazol-5-Yl) Propanoic Acid
CID 118987022
(3~{S})-3-(4-chloranyl-3-methyl-phenyl)-3-(1-methylbenzotriazol-5-yl)propanoic acid
CID 137797044
Ethyl 3-(4-fluoro-1-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]propanoate
CID 118169987
Ethyl 3-(1,4-dimethylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-(trifluoromethyl)phenyl]propanoate
CID 118170054

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The IUPAC name of 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid (CID 118170336) is 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid.
What is the SMILES notation for 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The canonical SMILES for 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid is Cn1nnc2cc(C(CC(=O)O)c3ccc(Cl)c(CO)c3)ccc21.
What is the InChIKey of 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
The InChIKey is ZYLQDVHQXSUVQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O3/c1-21-16-5-3-11(7-15(16)19-20-21)13(8-17(23)24)10-2-4-14(18)12(6-10)9-22/h2-7,13,22H,8-9H2,1H3,(H,23,24).
What are the key properties of 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid?
3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid has a molecular weight of 345.79 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-3-(hydroxymethyl)phenyl]-3-(1-methylbenzotriazol-5-yl)propanoic acid is sourced from PubChem (CID 118170336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).