(Z)-4-[7-(5,5-dimethyl-[1,2,4]triazolo[4,3-a]azepin-7-yl)-4,4-dimethylazepin-2-yl]-2-methyl-4-methylsulfanylbut-3-en-2-amine

C23H31N5S — CID 167025482

IUPAC(Z)-4-[7-(5,5-dimethyl-[1,2,4]triazolo[4,3-a]azepin-7-yl)-4,4-dimethylazepin-2-yl]-2-methyl-4-methylsulfanylbut-3-en-2-amine
SMILESCS/C(=C\C(C)(C)N)C1=CC(C)(C)C=CC(C2=CC(C)(C)n3cnnc3C=C2)=N1
InChIInChI=1S/C23H31N5S/c1-21(2)11-10-17(26-18(13-21)19(29-7)14-22(3,4)24)16-8-9-20-27-25-15-28(20)23(5,6)12-16/h8-15H,24H2,1-7H3/b19-14-
InChIKeyKZRIUPJQFWTZMS-RGEXLXHISA-N
MW409.60 g/mol
LogP4.87
Rot. Bonds4

About (Z)-4-[7-(5,5-dimethyl-[1,2,4]triazolo[4,3-a]azepin-7-yl)-4,4-dimethylazepin-2-yl]-2-methyl-4-methylsulfanylbut-3-en-2-amine

(Z)-4-[7-(5,5-dimethyl-[1,2,4]triazolo[4,3-a]azepin-7-yl)-4,4-dimethylazepin-2-yl]-2-methyl-4-methylsulfanylbut-3-en-2-amine (PubChem CID 167025482) has the molecular formula C23H31N5S and a molecular weight of 409.60 g/mol. Its IUPAC name is (Z)-4-[7-(5,5-dimethyl-[1,2,4]triazolo[4,3-a]azepin-7-yl)-4,4-dimethylazepin-2-yl]-2-methyl-4-methylsulfanylbut-3-en-2-amine.

Molecular Properties

Compound Name(Z)-4-[7-(5,5-dimethyl-[1,2,4]triazolo[4,3-a]azepin-7-yl)-4,4-dimethylazepin-2-yl]-2-methyl-4-methylsulfanylbut-3-en-2-amine
PubChem CID167025482
Molecular FormulaC23H31N5S
Molecular Weight409.60 g/mol
Exact Mass409.23
IUPAC Name(Z)-4-[7-(5,5-dimethyl-[1,2,4]triazolo[4,3-a]azepin-7-yl)-4,4-dimethylazepin-2-yl]-2-methyl-4-methylsulfanylbut-3-en-2-amine
SMILESCS/C(=C\C(C)(C)N)C1=CC(C)(C)C=CC(C2=CC(C)(C)n3cnnc3C=C2)=N1
InChIInChI=1S/C23H31N5S/c1-21(2)11-10-17(26-18(13-21)19(29-7)14-22(3,4)24)16-8-9-20-27-25-15-28(20)23(5,6)12-16/h8-15H,24H2,1-7H3/b19-14-
InChIKeyKZRIUPJQFWTZMS-RGEXLXHISA-N
XLogP4.87
TPSA69.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.60
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (Z)-4-[7-(5,5-dimethyl-[1,2,4]triazolo[4,3-a]azepin-7-yl)-4,4-dimethylazepin-2-yl]-2-methyl-4-methylsulfanylbut-3-en-2-amine with MolForge

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Related Compounds

N-tert-butyl-6-(4-methyl-1,2,4-triazol-3-yl)cyclohepta-1,4,6-trien-1-amine
CID 143181223

Frequently Asked Questions

What is the IUPAC name of (Z)-4-[7-(5,5-dimethyl-[1,2,4]triazolo[4,3-a]azepin-7-yl)-4,4-dimethylazepin-2-yl]-2-methyl-4-methylsulfanylbut-3-en-2-amine?
The IUPAC name of (Z)-4-[7-(5,5-dimethyl-[1,2,4]triazolo[4,3-a]azepin-7-yl)-4,4-dimethylazepin-2-yl]-2-methyl-4-methylsulfanylbut-3-en-2-amine (CID 167025482) is (Z)-4-[7-(5,5-dimethyl-[1,2,4]triazolo[4,3-a]azepin-7-yl)-4,4-dimethylazepin-2-yl]-2-methyl-4-methylsulfanylbut-3-en-2-amine.
What is the SMILES notation for (Z)-4-[7-(5,5-dimethyl-[1,2,4]triazolo[4,3-a]azepin-7-yl)-4,4-dimethylazepin-2-yl]-2-methyl-4-methylsulfanylbut-3-en-2-amine?
The canonical SMILES for (Z)-4-[7-(5,5-dimethyl-[1,2,4]triazolo[4,3-a]azepin-7-yl)-4,4-dimethylazepin-2-yl]-2-methyl-4-methylsulfanylbut-3-en-2-amine is CS/C(=C\C(C)(C)N)C1=CC(C)(C)C=CC(C2=CC(C)(C)n3cnnc3C=C2)=N1.
What is the InChIKey of (Z)-4-[7-(5,5-dimethyl-[1,2,4]triazolo[4,3-a]azepin-7-yl)-4,4-dimethylazepin-2-yl]-2-methyl-4-methylsulfanylbut-3-en-2-amine?
The InChIKey is KZRIUPJQFWTZMS-RGEXLXHISA-N. The full InChI is InChI=1S/C23H31N5S/c1-21(2)11-10-17(26-18(13-21)19(29-7)14-22(3,4)24)16-8-9-20-27-25-15-28(20)23(5,6)12-16/h8-15H,24H2,1-7H3/b19-14-.
What are the key properties of (Z)-4-[7-(5,5-dimethyl-[1,2,4]triazolo[4,3-a]azepin-7-yl)-4,4-dimethylazepin-2-yl]-2-methyl-4-methylsulfanylbut-3-en-2-amine?
(Z)-4-[7-(5,5-dimethyl-[1,2,4]triazolo[4,3-a]azepin-7-yl)-4,4-dimethylazepin-2-yl]-2-methyl-4-methylsulfanylbut-3-en-2-amine has a molecular weight of 409.60 g/mol, XLogP of 4.87, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[7-(5,5-dimethyl-[1,2,4]triazolo[4,3-a]azepin-7-yl)-4,4-dimethylazepin-2-yl]-2-methyl-4-methylsulfanylbut-3-en-2-amine is sourced from PubChem (CID 167025482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).