N-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine

C25H28N6O3S — CID 138741913

IUPACN-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine
SMILESCOc1ccccc1CNc1ccc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c2nncn12
InChIInChI=1S/C25H28N6O3S/c1-29-13-15-30(16-14-29)35(32,33)21-9-7-19(8-10-21)22-11-12-24(31-18-27-28-25(22)31)26-17-20-5-3-4-6-23(20)34-2/h3-12,18,26H,13-17H2,1-2H3
InChIKeyFWZJPUBQVSWCEJ-UHFFFAOYSA-N
MW492.61 g/mol
LogP2.95
Rot. Bonds7

About N-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine

N-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine (PubChem CID 138741913) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is N-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine.

Molecular Properties

Compound NameN-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine
PubChem CID138741913
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC NameN-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine
SMILESCOc1ccccc1CNc1ccc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c2nncn12
InChIInChI=1S/C25H28N6O3S/c1-29-13-15-30(16-14-29)35(32,33)21-9-7-19(8-10-21)22-11-12-24(31-18-27-28-25(22)31)26-17-20-5-3-4-6-23(20)34-2/h3-12,18,26H,13-17H2,1-2H3
InChIKeyFWZJPUBQVSWCEJ-UHFFFAOYSA-N
XLogP2.95
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine?
The IUPAC name of N-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine (CID 138741913) is N-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine.
What is the SMILES notation for N-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine?
The canonical SMILES for N-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine is COc1ccccc1CNc1ccc(-c2ccc(S(=O)(=O)N3CCN(C)CC3)cc2)c2nncn12.
What is the InChIKey of N-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine?
The InChIKey is FWZJPUBQVSWCEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-29-13-15-30(16-14-29)35(32,33)21-9-7-19(8-10-21)22-11-12-24(31-18-27-28-25(22)31)26-17-20-5-3-4-6-23(20)34-2/h3-12,18,26H,13-17H2,1-2H3.
What are the key properties of N-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine?
N-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine has a molecular weight of 492.61 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methoxyphenyl)methyl]-8-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-[1,2,4]triazolo[4,3-a]pyridin-5-amine is sourced from PubChem (CID 138741913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).