3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine

C20H17N7O2 — CID 10362755

IUPAC3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine
SMILESc1cnc(NCc2ccncc2)c(-c2nc(Nc3ccc4c(c3)OCO4)n[nH]2)c1
InChIInChI=1S/C20H17N7O2/c1-2-15(18(22-7-1)23-11-13-5-8-21-9-6-13)19-25-20(27-26-19)24-14-3-4-16-17(10-14)29-12-28-16/h1-10H,11-12H2,(H,22,23)(H2,24,25,26,27)
InChIKeyBUAKJQVBHMIHNZ-UHFFFAOYSA-N
MW387.40 g/mol
LogP3.35
Rot. Bonds6

About 3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine

3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine (PubChem CID 10362755) has the molecular formula C20H17N7O2 and a molecular weight of 387.40 g/mol. Its IUPAC name is 3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine.

Molecular Properties

Compound Name3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine
PubChem CID10362755
Molecular FormulaC20H17N7O2
Molecular Weight387.40 g/mol
Exact Mass387.14
IUPAC Name3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine
SMILESc1cnc(NCc2ccncc2)c(-c2nc(Nc3ccc4c(c3)OCO4)n[nH]2)c1
InChIInChI=1S/C20H17N7O2/c1-2-15(18(22-7-1)23-11-13-5-8-21-9-6-13)19-25-20(27-26-19)24-14-3-4-16-17(10-14)29-12-28-16/h1-10H,11-12H2,(H,22,23)(H2,24,25,26,27)
InChIKeyBUAKJQVBHMIHNZ-UHFFFAOYSA-N
XLogP3.35
TPSA109.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.40
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine?
The IUPAC name of 3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine (CID 10362755) is 3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine.
What is the SMILES notation for 3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine?
The canonical SMILES for 3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine is c1cnc(NCc2ccncc2)c(-c2nc(Nc3ccc4c(c3)OCO4)n[nH]2)c1.
What is the InChIKey of 3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine?
The InChIKey is BUAKJQVBHMIHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N7O2/c1-2-15(18(22-7-1)23-11-13-5-8-21-9-6-13)19-25-20(27-26-19)24-14-3-4-16-17(10-14)29-12-28-16/h1-10H,11-12H2,(H,22,23)(H2,24,25,26,27).
What are the key properties of 3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine?
3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine has a molecular weight of 387.40 g/mol, XLogP of 3.35, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1,3-benzodioxol-5-ylamino)-1H-1,2,4-triazol-5-yl]-N-(pyridin-4-ylmethyl)pyridin-2-amine is sourced from PubChem (CID 10362755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).