N-(3,5-dimethoxyphenyl)-3-[3-(4-methoxyanilino)-1H-1,2,4-triazol-5-yl]pyridin-2-amine

C22H22N6O3 — CID 11166007

IUPACN-(3,5-dimethoxyphenyl)-3-[3-(4-methoxyanilino)-1H-1,2,4-triazol-5-yl]pyridin-2-amine
SMILESCOc1ccc(Nc2n[nH]c(-c3cccnc3Nc3cc(OC)cc(OC)c3)n2)cc1
InChIInChI=1S/C22H22N6O3/c1-29-16-8-6-14(7-9-16)25-22-26-21(27-28-22)19-5-4-10-23-20(19)24-15-11-17(30-2)13-18(12-15)31-3/h4-13H,1-3H3,(H,23,24)(H2,25,26,27,28)
InChIKeyLQEQGZYBRRAGCR-UHFFFAOYSA-N
MW418.46 g/mol
LogP4.38
Rot. Bonds8

About N-(3,5-dimethoxyphenyl)-3-[3-(4-methoxyanilino)-1H-1,2,4-triazol-5-yl]pyridin-2-amine

N-(3,5-dimethoxyphenyl)-3-[3-(4-methoxyanilino)-1H-1,2,4-triazol-5-yl]pyridin-2-amine (PubChem CID 11166007) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is N-(3,5-dimethoxyphenyl)-3-[3-(4-methoxyanilino)-1H-1,2,4-triazol-5-yl]pyridin-2-amine.

Molecular Properties

Compound NameN-(3,5-dimethoxyphenyl)-3-[3-(4-methoxyanilino)-1H-1,2,4-triazol-5-yl]pyridin-2-amine
PubChem CID11166007
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC NameN-(3,5-dimethoxyphenyl)-3-[3-(4-methoxyanilino)-1H-1,2,4-triazol-5-yl]pyridin-2-amine
SMILESCOc1ccc(Nc2n[nH]c(-c3cccnc3Nc3cc(OC)cc(OC)c3)n2)cc1
InChIInChI=1S/C22H22N6O3/c1-29-16-8-6-14(7-9-16)25-22-26-21(27-28-22)19-5-4-10-23-20(19)24-15-11-17(30-2)13-18(12-15)31-3/h4-13H,1-3H3,(H,23,24)(H2,25,26,27,28)
InChIKeyLQEQGZYBRRAGCR-UHFFFAOYSA-N
XLogP4.38
TPSA106.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethoxyphenyl)-3-[3-(4-methoxyanilino)-1H-1,2,4-triazol-5-yl]pyridin-2-amine?
The IUPAC name of N-(3,5-dimethoxyphenyl)-3-[3-(4-methoxyanilino)-1H-1,2,4-triazol-5-yl]pyridin-2-amine (CID 11166007) is N-(3,5-dimethoxyphenyl)-3-[3-(4-methoxyanilino)-1H-1,2,4-triazol-5-yl]pyridin-2-amine.
What is the SMILES notation for N-(3,5-dimethoxyphenyl)-3-[3-(4-methoxyanilino)-1H-1,2,4-triazol-5-yl]pyridin-2-amine?
The canonical SMILES for N-(3,5-dimethoxyphenyl)-3-[3-(4-methoxyanilino)-1H-1,2,4-triazol-5-yl]pyridin-2-amine is COc1ccc(Nc2n[nH]c(-c3cccnc3Nc3cc(OC)cc(OC)c3)n2)cc1.
What is the InChIKey of N-(3,5-dimethoxyphenyl)-3-[3-(4-methoxyanilino)-1H-1,2,4-triazol-5-yl]pyridin-2-amine?
The InChIKey is LQEQGZYBRRAGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3/c1-29-16-8-6-14(7-9-16)25-22-26-21(27-28-22)19-5-4-10-23-20(19)24-15-11-17(30-2)13-18(12-15)31-3/h4-13H,1-3H3,(H,23,24)(H2,25,26,27,28).
What are the key properties of N-(3,5-dimethoxyphenyl)-3-[3-(4-methoxyanilino)-1H-1,2,4-triazol-5-yl]pyridin-2-amine?
N-(3,5-dimethoxyphenyl)-3-[3-(4-methoxyanilino)-1H-1,2,4-triazol-5-yl]pyridin-2-amine has a molecular weight of 418.46 g/mol, XLogP of 4.38, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethoxyphenyl)-3-[3-(4-methoxyanilino)-1H-1,2,4-triazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 11166007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).