4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine

C17H19N11O — CID 10430664

IUPAC4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine
SMILESNc1nonc1-n1nnc(-c2nc(-c3ccncc3)n[nH]2)c1CN1CCCCC1
InChIInChI=1S/C17H19N11O/c18-14-17(25-29-24-14)28-12(10-27-8-2-1-3-9-27)13(21-26-28)16-20-15(22-23-16)11-4-6-19-7-5-11/h4-7H,1-3,8-10H2,(H2,18,24)(H,20,22,23)
InChIKeyYIBIAWNWSWZFSR-UHFFFAOYSA-N
MW393.42 g/mol
LogP1.07
Rot. Bonds5

About 4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine

4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine (PubChem CID 10430664) has the molecular formula C17H19N11O and a molecular weight of 393.42 g/mol. Its IUPAC name is 4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine.

Molecular Properties

Compound Name4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine
PubChem CID10430664
Molecular FormulaC17H19N11O
Molecular Weight393.42 g/mol
Exact Mass393.18
IUPAC Name4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine
SMILESNc1nonc1-n1nnc(-c2nc(-c3ccncc3)n[nH]2)c1CN1CCCCC1
InChIInChI=1S/C17H19N11O/c18-14-17(25-29-24-14)28-12(10-27-8-2-1-3-9-27)13(21-26-28)16-20-15(22-23-16)11-4-6-19-7-5-11/h4-7H,1-3,8-10H2,(H2,18,24)(H,20,22,23)
InChIKeyYIBIAWNWSWZFSR-UHFFFAOYSA-N
XLogP1.07
TPSA153.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.42
LogP ≤ 51.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine?
The IUPAC name of 4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine (CID 10430664) is 4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine.
What is the SMILES notation for 4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine?
The canonical SMILES for 4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine is Nc1nonc1-n1nnc(-c2nc(-c3ccncc3)n[nH]2)c1CN1CCCCC1.
What is the InChIKey of 4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine?
The InChIKey is YIBIAWNWSWZFSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N11O/c18-14-17(25-29-24-14)28-12(10-27-8-2-1-3-9-27)13(21-26-28)16-20-15(22-23-16)11-4-6-19-7-5-11/h4-7H,1-3,8-10H2,(H2,18,24)(H,20,22,23).
What are the key properties of 4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine?
4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine has a molecular weight of 393.42 g/mol, XLogP of 1.07, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine is sourced from PubChem (CID 10430664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).