N-[3-(4-methylpiperazin-1-yl)phenyl]-9-(4-methylsulfanylphenyl)-7H-[1,2,4]triazolo[1,5-a]azepin-2-amine

C25H28N6S — CID 153397423

IUPACN-[3-(4-methylpiperazin-1-yl)phenyl]-9-(4-methylsulfanylphenyl)-7H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCSc1ccc(C2=CCC=Cn3nc(Nc4cccc(N5CCN(C)CC5)c4)nc32)cc1
InChIInChI=1S/C25H28N6S/c1-29-14-16-30(17-15-29)21-7-5-6-20(18-21)26-25-27-24-23(8-3-4-13-31(24)28-25)19-9-11-22(32-2)12-10-19/h4-13,18H,3,14-17H2,1-2H3,(H,26,28)
InChIKeyVGBWYASATQKEAV-UHFFFAOYSA-N
MW444.61 g/mol
LogP4.80
Rot. Bonds5

About N-[3-(4-methylpiperazin-1-yl)phenyl]-9-(4-methylsulfanylphenyl)-7H-[1,2,4]triazolo[1,5-a]azepin-2-amine

N-[3-(4-methylpiperazin-1-yl)phenyl]-9-(4-methylsulfanylphenyl)-7H-[1,2,4]triazolo[1,5-a]azepin-2-amine (PubChem CID 153397423) has the molecular formula C25H28N6S and a molecular weight of 444.61 g/mol. Its IUPAC name is N-[3-(4-methylpiperazin-1-yl)phenyl]-9-(4-methylsulfanylphenyl)-7H-[1,2,4]triazolo[1,5-a]azepin-2-amine.

Molecular Properties

Compound NameN-[3-(4-methylpiperazin-1-yl)phenyl]-9-(4-methylsulfanylphenyl)-7H-[1,2,4]triazolo[1,5-a]azepin-2-amine
PubChem CID153397423
Molecular FormulaC25H28N6S
Molecular Weight444.61 g/mol
Exact Mass444.21
IUPAC NameN-[3-(4-methylpiperazin-1-yl)phenyl]-9-(4-methylsulfanylphenyl)-7H-[1,2,4]triazolo[1,5-a]azepin-2-amine
SMILESCSc1ccc(C2=CCC=Cn3nc(Nc4cccc(N5CCN(C)CC5)c4)nc32)cc1
InChIInChI=1S/C25H28N6S/c1-29-14-16-30(17-15-29)21-7-5-6-20(18-21)26-25-27-24-23(8-3-4-13-31(24)28-25)19-9-11-22(32-2)12-10-19/h4-13,18H,3,14-17H2,1-2H3,(H,26,28)
InChIKeyVGBWYASATQKEAV-UHFFFAOYSA-N
XLogP4.80
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.61
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(4-methylsulfonylphenyl)-8H-[1,2,4]triazolo[1,5-a]pyrazin-2-amine
CID 67478816
3-N-[3-(4-methylpiperazin-1-yl)phenyl]-1H-1,2,4-triazole-3,5-diamine
CID 22344680
2-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 69059062
7-bromo-N-[3-(4-methylpiperazin-1-yl)phenyl]pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66711673
4-N-[3-(2,3-dihydropyrrol-1-yl)phenyl]-5-methyl-2-N-[4-(4-methylpiperazin-1-yl)phenyl]pyrimidine-2,4-diamine
CID 71196180
N-(3-methylphenyl)-4-(4-methylpiperazin-1-yl)-1,3,5-triazin-2-amine
CID 141350801
5-[4-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]phenyl]-N-[3-(4-methylpiperazin-1-yl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 68779470
N-methyl-N-[2-[2-[3-(4-methylpiperazin-1-yl)anilino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]phenyl]methanesulfonamide
CID 70826743
N-[3-(4-methylpiperazin-1-yl)phenyl]-7-(1-methylpyrazol-4-yl)pyrrolo[2,1-f][1,2,4]triazin-2-amine
CID 66711644
N-[3-(4-methylpiperazin-1-yl)phenyl]-8-prop-1-en-2-ylquinazolin-2-amine
CID 145226199
3-[[4-methyl-6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-2-yl]amino]benzonitrile
CID 112931834
4-methyl-N-(3-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 171509337

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-methylpiperazin-1-yl)phenyl]-9-(4-methylsulfanylphenyl)-7H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The IUPAC name of N-[3-(4-methylpiperazin-1-yl)phenyl]-9-(4-methylsulfanylphenyl)-7H-[1,2,4]triazolo[1,5-a]azepin-2-amine (CID 153397423) is N-[3-(4-methylpiperazin-1-yl)phenyl]-9-(4-methylsulfanylphenyl)-7H-[1,2,4]triazolo[1,5-a]azepin-2-amine.
What is the SMILES notation for N-[3-(4-methylpiperazin-1-yl)phenyl]-9-(4-methylsulfanylphenyl)-7H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The canonical SMILES for N-[3-(4-methylpiperazin-1-yl)phenyl]-9-(4-methylsulfanylphenyl)-7H-[1,2,4]triazolo[1,5-a]azepin-2-amine is CSc1ccc(C2=CCC=Cn3nc(Nc4cccc(N5CCN(C)CC5)c4)nc32)cc1.
What is the InChIKey of N-[3-(4-methylpiperazin-1-yl)phenyl]-9-(4-methylsulfanylphenyl)-7H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
The InChIKey is VGBWYASATQKEAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6S/c1-29-14-16-30(17-15-29)21-7-5-6-20(18-21)26-25-27-24-23(8-3-4-13-31(24)28-25)19-9-11-22(32-2)12-10-19/h4-13,18H,3,14-17H2,1-2H3,(H,26,28).
What are the key properties of N-[3-(4-methylpiperazin-1-yl)phenyl]-9-(4-methylsulfanylphenyl)-7H-[1,2,4]triazolo[1,5-a]azepin-2-amine?
N-[3-(4-methylpiperazin-1-yl)phenyl]-9-(4-methylsulfanylphenyl)-7H-[1,2,4]triazolo[1,5-a]azepin-2-amine has a molecular weight of 444.61 g/mol, XLogP of 4.80, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-methylpiperazin-1-yl)phenyl]-9-(4-methylsulfanylphenyl)-7H-[1,2,4]triazolo[1,5-a]azepin-2-amine is sourced from PubChem (CID 153397423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).