1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid

C10H12FN5O2 — CID 103115511

IUPAC1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
SMILESCn1cncc1-c1c(C(=O)O)nnn1CCCF
InChIInChI=1S/C10H12FN5O2/c1-15-6-12-5-7(15)9-8(10(17)18)13-14-16(9)4-2-3-11/h5-6H,2-4H2,1H3,(H,17,18)
InChIKeyZDSMSSIYMPPYJX-UHFFFAOYSA-N
MW253.24 g/mol
LogP0.74
Rot. Bonds5

About 1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid

1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid (PubChem CID 103115511) has the molecular formula C10H12FN5O2 and a molecular weight of 253.24 g/mol. Its IUPAC name is 1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
PubChem CID103115511
Molecular FormulaC10H12FN5O2
Molecular Weight253.24 g/mol
Exact Mass253.10
IUPAC Name1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid
SMILESCn1cncc1-c1c(C(=O)O)nnn1CCCF
InChIInChI=1S/C10H12FN5O2/c1-15-6-12-5-7(15)9-8(10(17)18)13-14-16(9)4-2-3-11/h5-6H,2-4H2,1H3,(H,17,18)
InChIKeyZDSMSSIYMPPYJX-UHFFFAOYSA-N
XLogP0.74
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 50.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid?
The IUPAC name of 1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid (CID 103115511) is 1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid.
What is the SMILES notation for 1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid?
The canonical SMILES for 1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid is Cn1cncc1-c1c(C(=O)O)nnn1CCCF.
What is the InChIKey of 1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid?
The InChIKey is ZDSMSSIYMPPYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN5O2/c1-15-6-12-5-7(15)9-8(10(17)18)13-14-16(9)4-2-3-11/h5-6H,2-4H2,1H3,(H,17,18).
What are the key properties of 1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid?
1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid has a molecular weight of 253.24 g/mol, XLogP of 0.74, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluoropropyl)-5-(3-methylimidazol-4-yl)triazole-4-carboxylic acid is sourced from PubChem (CID 103115511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).