4-propyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid

C12H18N4O3 — CID 55245398

IUPAC4-propyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)c2ncn[nH]2)CC1
InChIInChI=1S/C12H18N4O3/c1-2-3-12(11(18)19)4-6-16(7-5-12)10(17)9-13-8-14-15-9/h8H,2-7H2,1H3,(H,18,19)(H,13,14,15)
InChIKeyREWDWTSTJTWBCA-UHFFFAOYSA-N
MW266.30 g/mol
LogP0.91
Rot. Bonds4

About 4-propyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid

4-propyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid (PubChem CID 55245398) has the molecular formula C12H18N4O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-propyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid.

Molecular Properties

Compound Name4-propyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid
PubChem CID55245398
Molecular FormulaC12H18N4O3
Molecular Weight266.30 g/mol
Exact Mass266.14
IUPAC Name4-propyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid
SMILESCCCC1(C(=O)O)CCN(C(=O)c2ncn[nH]2)CC1
InChIInChI=1S/C12H18N4O3/c1-2-3-12(11(18)19)4-6-16(7-5-12)10(17)9-13-8-14-15-9/h8H,2-7H2,1H3,(H,18,19)(H,13,14,15)
InChIKeyREWDWTSTJTWBCA-UHFFFAOYSA-N
XLogP0.91
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-propyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid?
The IUPAC name of 4-propyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid (CID 55245398) is 4-propyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid.
What is the SMILES notation for 4-propyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid?
The canonical SMILES for 4-propyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid is CCCC1(C(=O)O)CCN(C(=O)c2ncn[nH]2)CC1.
What is the InChIKey of 4-propyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid?
The InChIKey is REWDWTSTJTWBCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O3/c1-2-3-12(11(18)19)4-6-16(7-5-12)10(17)9-13-8-14-15-9/h8H,2-7H2,1H3,(H,18,19)(H,13,14,15).
What are the key properties of 4-propyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid?
4-propyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid has a molecular weight of 266.30 g/mol, XLogP of 0.91, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propyl-1-(1H-1,2,4-triazole-5-carbonyl)piperidine-4-carboxylic acid is sourced from PubChem (CID 55245398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).