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

C14H15N11O — CID 10904317

IUPAC4-[5-[(dimethylamino)methyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine
SMILESCN(C)Cc1c(-c2nc(-c3ccncc3)n[nH]2)nnn1-c1nonc1N
InChIInChI=1S/C14H15N11O/c1-24(2)7-9-10(18-23-25(9)14-11(15)21-26-22-14)13-17-12(19-20-13)8-3-5-16-6-4-8/h3-6H,7H2,1-2H3,(H2,15,21)(H,17,19,20)
InChIKeyIHWFBMNLKOVSMS-UHFFFAOYSA-N
MW353.35 g/mol
LogP0.14
Rot. Bonds5

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

4-[5-[(dimethylamino)methyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine (PubChem CID 10904317) has the molecular formula C14H15N11O and a molecular weight of 353.35 g/mol. Its IUPAC name is 4-[5-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine
PubChem CID10904317
Molecular FormulaC14H15N11O
Molecular Weight353.35 g/mol
Exact Mass353.15
IUPAC Name4-[5-[(dimethylamino)methyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine
SMILESCN(C)Cc1c(-c2nc(-c3ccncc3)n[nH]2)nnn1-c1nonc1N
InChIInChI=1S/C14H15N11O/c1-24(2)7-9-10(18-23-25(9)14-11(15)21-26-22-14)13-17-12(19-20-13)8-3-5-16-6-4-8/h3-6H,7H2,1-2H3,(H2,15,21)(H,17,19,20)
InChIKeyIHWFBMNLKOVSMS-UHFFFAOYSA-N
XLogP0.14
TPSA153.35 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.35
LogP ≤ 50.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine (CID 10904317) is 4-[5-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-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-[(dimethylamino)methyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine is CN(C)Cc1c(-c2nc(-c3ccncc3)n[nH]2)nnn1-c1nonc1N.
What is the InChIKey of 4-[5-[(dimethylamino)methyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine?
The InChIKey is IHWFBMNLKOVSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N11O/c1-24(2)7-9-10(18-23-25(9)14-11(15)21-26-22-14)13-17-12(19-20-13)8-3-5-16-6-4-8/h3-6H,7H2,1-2H3,(H2,15,21)(H,17,19,20).
What are the key properties of 4-[5-[(dimethylamino)methyl]-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)triazol-1-yl]-1,2,5-oxadiazol-3-amine?
4-[5-[(dimethylamino)methyl]-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 353.35 g/mol, XLogP of 0.14, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(dimethylamino)methyl]-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 10904317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).