4-[(4-chlorophenyl)methoxy]-1H-triazole-5-carboxylic acid

C10H8ClN3O3 — CID 139448954

IUPAC4-[(4-chlorophenyl)methoxy]-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1OCc1ccc(Cl)cc1
InChIInChI=1S/C10H8ClN3O3/c11-7-3-1-6(2-4-7)5-17-9-8(10(15)16)12-14-13-9/h1-4H,5H2,(H,15,16)(H,12,13,14)
InChIKeyNSKCMLICLRATAJ-UHFFFAOYSA-N
MW253.65 g/mol
LogP1.74
Rot. Bonds4

About 4-[(4-chlorophenyl)methoxy]-1H-triazole-5-carboxylic acid

4-[(4-chlorophenyl)methoxy]-1H-triazole-5-carboxylic acid (PubChem CID 139448954) has the molecular formula C10H8ClN3O3 and a molecular weight of 253.65 g/mol. Its IUPAC name is 4-[(4-chlorophenyl)methoxy]-1H-triazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[(4-chlorophenyl)methoxy]-1H-triazole-5-carboxylic acid
PubChem CID139448954
Molecular FormulaC10H8ClN3O3
Molecular Weight253.65 g/mol
Exact Mass253.03
IUPAC Name4-[(4-chlorophenyl)methoxy]-1H-triazole-5-carboxylic acid
SMILESO=C(O)c1[nH]nnc1OCc1ccc(Cl)cc1
InChIInChI=1S/C10H8ClN3O3/c11-7-3-1-6(2-4-7)5-17-9-8(10(15)16)12-14-13-9/h1-4H,5H2,(H,15,16)(H,12,13,14)
InChIKeyNSKCMLICLRATAJ-UHFFFAOYSA-N
XLogP1.74
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.65
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[4-(difluoromethoxy)phenyl]methoxy]-1H-triazole-5-carboxylic acid
CID 139448951
4-[[4-[4-(pentafluoro-λ6-sulfanyl)phenyl]phenyl]methoxy]-1H-triazole-5-carboxylic acid
CID 155386983
4-[(6-chloro-3-pyridinyl)oxy]-1H-triazole-5-carboxylic acid
CID 153390835
5-chloro-4-[(4-chlorophenyl)methoxy]-1H-pyrimidin-6-one
CID 114676469
2-[(4-chlorophenyl)methoxy]benzoic acid
CID 2360737
(3,4-dichlorophenyl)methanol;4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylic acid;ethyl 5-[(3,4-dichlorophenyl)methoxy]-1-[(4-methoxyphenyl)methyl]triazole-4-carboxylate;ethyl 4-[(3,4-dichlorophenyl)methoxy]-1H-triazole-5-carboxylate
CID 160979126
[4-[(4-chlorophenyl)methoxy]phenyl] hydrogen carbonate
CID 146594775
3-chloro-4-[(4-chlorophenyl)methoxy]-5-methoxybenzoic acid
CID 8706920
3-[(4-chlorophenyl)methoxy]-4-methylbenzoic acid
CID 45311750
N'-benzoyl-4-[(4-chlorophenoxy)methyl]benzohydrazide
CID 4880251
2-[4-[(4-chlorophenyl)methoxy]-3-methylphenyl]acetic acid
CID 82051602
2-chloro-6-[(4-chlorophenyl)methoxy]-7H-purine
CID 86188206

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chlorophenyl)methoxy]-1H-triazole-5-carboxylic acid?
The IUPAC name of 4-[(4-chlorophenyl)methoxy]-1H-triazole-5-carboxylic acid (CID 139448954) is 4-[(4-chlorophenyl)methoxy]-1H-triazole-5-carboxylic acid.
What is the SMILES notation for 4-[(4-chlorophenyl)methoxy]-1H-triazole-5-carboxylic acid?
The canonical SMILES for 4-[(4-chlorophenyl)methoxy]-1H-triazole-5-carboxylic acid is O=C(O)c1[nH]nnc1OCc1ccc(Cl)cc1.
What is the InChIKey of 4-[(4-chlorophenyl)methoxy]-1H-triazole-5-carboxylic acid?
The InChIKey is NSKCMLICLRATAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O3/c11-7-3-1-6(2-4-7)5-17-9-8(10(15)16)12-14-13-9/h1-4H,5H2,(H,15,16)(H,12,13,14).
What are the key properties of 4-[(4-chlorophenyl)methoxy]-1H-triazole-5-carboxylic acid?
4-[(4-chlorophenyl)methoxy]-1H-triazole-5-carboxylic acid has a molecular weight of 253.65 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chlorophenyl)methoxy]-1H-triazole-5-carboxylic acid is sourced from PubChem (CID 139448954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).