3-[1-(4-propan-2-yloxyphenyl)triazol-4-yl]propanoic acid

C14H17N3O3 — CID 107460448

IUPAC3-[1-(4-propan-2-yloxyphenyl)triazol-4-yl]propanoic acid
SMILESCC(C)Oc1ccc(-n2cc(CCC(=O)O)nn2)cc1
InChIInChI=1S/C14H17N3O3/c1-10(2)20-13-6-4-12(5-7-13)17-9-11(15-16-17)3-8-14(18)19/h4-7,9-10H,3,8H2,1-2H3,(H,18,19)
InChIKeyAFUMHUGMWKSIAL-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.07
Rot. Bonds6

About 3-[1-(4-propan-2-yloxyphenyl)triazol-4-yl]propanoic acid

3-[1-(4-propan-2-yloxyphenyl)triazol-4-yl]propanoic acid (PubChem CID 107460448) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3-[1-(4-propan-2-yloxyphenyl)triazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-propan-2-yloxyphenyl)triazol-4-yl]propanoic acid
PubChem CID107460448
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name3-[1-(4-propan-2-yloxyphenyl)triazol-4-yl]propanoic acid
SMILESCC(C)Oc1ccc(-n2cc(CCC(=O)O)nn2)cc1
InChIInChI=1S/C14H17N3O3/c1-10(2)20-13-6-4-12(5-7-13)17-9-11(15-16-17)3-8-14(18)19/h4-7,9-10H,3,8H2,1-2H3,(H,18,19)
InChIKeyAFUMHUGMWKSIAL-UHFFFAOYSA-N
XLogP2.07
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(4-butyltriazol-1-yl)-N'-(4-propan-2-yloxybenzoyl)benzohydrazide
CID 164907696
N-[[1-(4-propan-2-yloxyphenyl)triazol-4-yl]methyl]ethanamine
CID 66206682
5-[1-(4-methylphenyl)triazol-4-yl]pentanoic acid
CID 104538527
3-[1-(4-bromo-3-chlorophenyl)triazol-4-yl]propanoic acid
CID 107613372
3-[1-(3-bromo-4-fluorophenyl)triazol-4-yl]propanoic acid
CID 107460544
3-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)triazol-4-yl]propanoic acid
CID 107460460
4-(1-bromopropyl)-1-(4-propan-2-yloxyphenyl)triazole
CID 113482816
3-(1-methyltriazol-4-yl)propanoic acid
CID 21284782
3-[1-(3-chloro-4-nitrophenyl)triazol-4-yl]propanoic acid
CID 107460537
3-[1-[2-(methoxymethyl)phenyl]triazol-4-yl]propanoic acid
CID 107460491
3-[4-[[1-(4-chlorophenyl)triazol-4-yl]methoxy]phenyl]butanoic acid
CID 70842834
3-[1-(4-methoxyphenyl)imidazol-4-yl]propanoic acid
CID 82479273

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-propan-2-yloxyphenyl)triazol-4-yl]propanoic acid?
The IUPAC name of 3-[1-(4-propan-2-yloxyphenyl)triazol-4-yl]propanoic acid (CID 107460448) is 3-[1-(4-propan-2-yloxyphenyl)triazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-propan-2-yloxyphenyl)triazol-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-propan-2-yloxyphenyl)triazol-4-yl]propanoic acid is CC(C)Oc1ccc(-n2cc(CCC(=O)O)nn2)cc1.
What is the InChIKey of 3-[1-(4-propan-2-yloxyphenyl)triazol-4-yl]propanoic acid?
The InChIKey is AFUMHUGMWKSIAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-10(2)20-13-6-4-12(5-7-13)17-9-11(15-16-17)3-8-14(18)19/h4-7,9-10H,3,8H2,1-2H3,(H,18,19).
What are the key properties of 3-[1-(4-propan-2-yloxyphenyl)triazol-4-yl]propanoic acid?
3-[1-(4-propan-2-yloxyphenyl)triazol-4-yl]propanoic acid has a molecular weight of 275.31 g/mol, XLogP of 2.07, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-propan-2-yloxyphenyl)triazol-4-yl]propanoic acid is sourced from PubChem (CID 107460448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).