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

C16H17N11O — CID 10894181

IUPAC4-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-5-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine
SMILESNc1nonc1-n1nnc(-c2nc(-c3ccncc3)n[nH]2)c1CN1CCCC1
InChIInChI=1S/C16H17N11O/c17-13-16(24-28-23-13)27-11(9-26-7-1-2-8-26)12(20-25-27)15-19-14(21-22-15)10-3-5-18-6-4-10/h3-6H,1-2,7-9H2,(H2,17,23)(H,19,21,22)
InChIKeyDKONWFPYAPRQIN-UHFFFAOYSA-N
MW379.39 g/mol
LogP0.68
Rot. Bonds5

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

4-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-5-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine (PubChem CID 10894181) has the molecular formula C16H17N11O and a molecular weight of 379.39 g/mol. Its IUPAC name is 4-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-5-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine.

Molecular Properties

Compound Name4-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-5-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine
PubChem CID10894181
Molecular FormulaC16H17N11O
Molecular Weight379.39 g/mol
Exact Mass379.16
IUPAC Name4-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-5-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine
SMILESNc1nonc1-n1nnc(-c2nc(-c3ccncc3)n[nH]2)c1CN1CCCC1
InChIInChI=1S/C16H17N11O/c17-13-16(24-28-23-13)27-11(9-26-7-1-2-8-26)12(20-25-27)15-19-14(21-22-15)10-3-5-18-6-4-10/h3-6H,1-2,7-9H2,(H2,17,23)(H,19,21,22)
InChIKeyDKONWFPYAPRQIN-UHFFFAOYSA-N
XLogP0.68
TPSA153.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.39
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 4-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-5-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-5-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine?
The IUPAC name of 4-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-5-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine (CID 10894181) is 4-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-5-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine.
What is the SMILES notation for 4-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-5-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine?
The canonical SMILES for 4-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-5-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine is Nc1nonc1-n1nnc(-c2nc(-c3ccncc3)n[nH]2)c1CN1CCCC1.
What is the InChIKey of 4-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-5-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine?
The InChIKey is DKONWFPYAPRQIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N11O/c17-13-16(24-28-23-13)27-11(9-26-7-1-2-8-26)12(20-25-27)15-19-14(21-22-15)10-3-5-18-6-4-10/h3-6H,1-2,7-9H2,(H2,17,23)(H,19,21,22).
What are the key properties of 4-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-5-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine?
4-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-5-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine has a molecular weight of 379.39 g/mol, XLogP of 0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-5-(pyrrolidin-1-ylmethyl)triazol-1-yl]-1,2,5-oxadiazol-3-amine is sourced from PubChem (CID 10894181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).