4-(1-benzyltriazol-4-yl)butanoic acid;4-(2H-triazol-4-yl)butanoic acid

C19H24N6O4 — CID 90219338

IUPAC4-(1-benzyltriazol-4-yl)butanoic acid;4-(2H-triazol-4-yl)butanoic acid
SMILESO=C(O)CCCc1cn(Cc2ccccc2)nn1.O=C(O)CCCc1cn[nH]n1
InChIInChI=1S/C13H15N3O2.C6H9N3O2/c17-13(18)8-4-7-12-10-16(15-14-12)9-11-5-2-1-3-6-11;10-6(11)3-1-2-5-4-7-9-8-5/h1-3,5-6,10H,4,7-9H2,(H,17,18);4H,1-3H2,(H,10,11)(H,7,8,9)
InChIKeyNNGQMLFUEFSTKP-UHFFFAOYSA-N
MW400.44 g/mol
LogP1.95
Rot. Bonds10

About 4-(1-benzyltriazol-4-yl)butanoic acid;4-(2H-triazol-4-yl)butanoic acid

4-(1-benzyltriazol-4-yl)butanoic acid;4-(2H-triazol-4-yl)butanoic acid (PubChem CID 90219338) has the molecular formula C19H24N6O4 and a molecular weight of 400.44 g/mol. Its IUPAC name is 4-(1-benzyltriazol-4-yl)butanoic acid;4-(2H-triazol-4-yl)butanoic acid.

Molecular Properties

Compound Name4-(1-benzyltriazol-4-yl)butanoic acid;4-(2H-triazol-4-yl)butanoic acid
PubChem CID90219338
Molecular FormulaC19H24N6O4
Molecular Weight400.44 g/mol
Exact Mass400.19
IUPAC Name4-(1-benzyltriazol-4-yl)butanoic acid;4-(2H-triazol-4-yl)butanoic acid
SMILESO=C(O)CCCc1cn(Cc2ccccc2)nn1.O=C(O)CCCc1cn[nH]n1
InChIInChI=1S/C13H15N3O2.C6H9N3O2/c17-13(18)8-4-7-12-10-16(15-14-12)9-11-5-2-1-3-6-11;10-6(11)3-1-2-5-4-7-9-8-5/h1-3,5-6,10H,4,7-9H2,(H,17,18);4H,1-3H2,(H,10,11)(H,7,8,9)
InChIKeyNNGQMLFUEFSTKP-UHFFFAOYSA-N
XLogP1.95
TPSA146.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

5-(1-benzyltriazol-4-yl)pentanoic acid;5-(2H-triazol-4-yl)pentanoic acid
CID 159838182
5-[1-[(4-ethylphenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538791
5-[1-[(4-fluorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538706
5-[1-[(4-bromophenyl)methyl]triazol-4-yl]pentanoic acid
CID 104538776
5-[1-(3-phenylpropyl)triazol-4-yl]pentanoic acid
CID 104538750
3-[1-[[4-(hydroxymethyl)phenyl]methyl]triazol-4-yl]propanoic acid
CID 107460775
3-[1-(pyridin-4-ylmethyl)triazol-4-yl]propanoic acid
CID 107460588
1-benzyl-4-(2-phenylethyl)triazole
CID 56666792
1-benzyl-4-pentyltriazole
CID 71590860
2-[(1-benzyltriazol-4-yl)methylamino]acetic acid
CID 102473436
3-[1-[(3-bromophenyl)methyl]triazol-4-yl]propanoic acid
CID 107460638
5-[1-[(2,3-dichlorophenyl)methyl]triazol-4-yl]pentanoic acid
CID 107309540

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzyltriazol-4-yl)butanoic acid;4-(2H-triazol-4-yl)butanoic acid?
The IUPAC name of 4-(1-benzyltriazol-4-yl)butanoic acid;4-(2H-triazol-4-yl)butanoic acid (CID 90219338) is 4-(1-benzyltriazol-4-yl)butanoic acid;4-(2H-triazol-4-yl)butanoic acid.
What is the SMILES notation for 4-(1-benzyltriazol-4-yl)butanoic acid;4-(2H-triazol-4-yl)butanoic acid?
The canonical SMILES for 4-(1-benzyltriazol-4-yl)butanoic acid;4-(2H-triazol-4-yl)butanoic acid is O=C(O)CCCc1cn(Cc2ccccc2)nn1.O=C(O)CCCc1cn[nH]n1.
What is the InChIKey of 4-(1-benzyltriazol-4-yl)butanoic acid;4-(2H-triazol-4-yl)butanoic acid?
The InChIKey is NNGQMLFUEFSTKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2.C6H9N3O2/c17-13(18)8-4-7-12-10-16(15-14-12)9-11-5-2-1-3-6-11;10-6(11)3-1-2-5-4-7-9-8-5/h1-3,5-6,10H,4,7-9H2,(H,17,18);4H,1-3H2,(H,10,11)(H,7,8,9).
What are the key properties of 4-(1-benzyltriazol-4-yl)butanoic acid;4-(2H-triazol-4-yl)butanoic acid?
4-(1-benzyltriazol-4-yl)butanoic acid;4-(2H-triazol-4-yl)butanoic acid has a molecular weight of 400.44 g/mol, XLogP of 1.95, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzyltriazol-4-yl)butanoic acid;4-(2H-triazol-4-yl)butanoic acid is sourced from PubChem (CID 90219338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).