N-[2-[1-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine

C21H19N5O2 — CID 57339854

IUPACN-[2-[1-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine
SMILESCOc1ccc(-n2cnc(-c3ccccc3Nc3ccncc3)n2)cc1OC
InChIInChI=1S/C21H19N5O2/c1-27-19-8-7-16(13-20(19)28-2)26-14-23-21(25-26)17-5-3-4-6-18(17)24-15-9-11-22-12-10-15/h3-14H,1-2H3,(H,22,24)
InChIKeyVMNOMOKJKCZKED-UHFFFAOYSA-N
MW373.42 g/mol
LogP4.09
Rot. Bonds6

About N-[2-[1-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine

N-[2-[1-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine (PubChem CID 57339854) has the molecular formula C21H19N5O2 and a molecular weight of 373.42 g/mol. Its IUPAC name is N-[2-[1-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine.

Molecular Properties

Compound NameN-[2-[1-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine
PubChem CID57339854
Molecular FormulaC21H19N5O2
Molecular Weight373.42 g/mol
Exact Mass373.15
IUPAC NameN-[2-[1-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine
SMILESCOc1ccc(-n2cnc(-c3ccccc3Nc3ccncc3)n2)cc1OC
InChIInChI=1S/C21H19N5O2/c1-27-19-8-7-16(13-20(19)28-2)26-14-23-21(25-26)17-5-3-4-6-18(17)24-15-9-11-22-12-10-15/h3-14H,1-2H3,(H,22,24)
InChIKeyVMNOMOKJKCZKED-UHFFFAOYSA-N
XLogP4.09
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine?
The IUPAC name of N-[2-[1-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine (CID 57339854) is N-[2-[1-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine.
What is the SMILES notation for N-[2-[1-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine?
The canonical SMILES for N-[2-[1-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine is COc1ccc(-n2cnc(-c3ccccc3Nc3ccncc3)n2)cc1OC.
What is the InChIKey of N-[2-[1-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine?
The InChIKey is VMNOMOKJKCZKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O2/c1-27-19-8-7-16(13-20(19)28-2)26-14-23-21(25-26)17-5-3-4-6-18(17)24-15-9-11-22-12-10-15/h3-14H,1-2H3,(H,22,24).
What are the key properties of N-[2-[1-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine?
N-[2-[1-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine has a molecular weight of 373.42 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3,4-dimethoxyphenyl)-1,2,4-triazol-3-yl]phenyl]pyridin-4-amine is sourced from PubChem (CID 57339854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).